CAS 24345-16-2|3-[50-amino-4-(4-aminobutyl)-34,37-bis(3-carbamimidamidopropyl)-40-({3-carbamoyl-1-[(3-carbamoyl-1-{[1-carbamoyl-2-(1H-imidazol-4-yl)ethyl]carbamoyl}propyl)carbamoyl]propyl}carbamoyl)...

General Information

Structure

Molecular Formula

C₇₉H₁₃₁N₃₁O₂₄S₄

Molecular Mass

2027.33874

Exact Mass

2025.88660823

Charge

InChI

InChI=1S/C79H131N31O24S4/c1-35(2)26-49-70(127)107-51-31-136-135-30-41(81)63(120)105-50(28-57(84)114)71(128)108-53(73(130)99-42(12-7-8-22-80)64(121)96-38(5)77(134)110-25-11-15-54(110)75(132)102-47(18-21-58(115)116)69(126)109-59(39(6)111)76(133)95-37(4)62(119)104-49)33-138-137-32-52(106-66(123)44(14-10-24-92-79(88)89)98-65(122)43(13-9-23-91-78(86)87)97-61(118)36(3)94-72(51)129)74(131)101-45(16-19-55(82)112)67(124)100-46(17-20-56(83)113)68(125)103-48(60(85)117)27-40-29-90-34-93-40/h29,34-39,41-54,59,111H,7-28,30-33,80-81H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,117)(H,90,93)(H,94,129)(H,95,133)(H,96,121)(H,97,118)(H,98,122)(H,99,130)(H,100,124)(H,101,131)(H,102,132)(H,103,125)(H,104,119)(H,105,120)(H,106,123)(H,107,127)(H,108,128)(H,109,126)(H,115,116)(H4,86,87,91)(H4,88,89,92)

InChIKey

YVIIHEKJCKCXOB-UHFFFAOYSA-N

Canonic Smiles

NCCCCC1NC(=O)C2CSSCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CSSCC(C(=O)NC(C(=O)N2)CC(=O)N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2N(C(=O)C(NC1=O)C)CCC2)CCC(=O)O)C(O)C)C)CC(C)C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc1c[nH]cn1)CCC(=O)N)CCC(=O)N

Isomeric Smiles

CC(C)CC1NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CCCCN)NC(=O)C2CSSCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CSSCC(N)C(=O)NC(CC(=O)N)C(=O)N2)NC1=O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(Cc1c[nH]cn1)C(=O)N)C(C)O

Calculated Properties

JChem

Acid pKa

3.6373796

H Acceptors

H Donor

LogD (pH = 5.5)

-26.611021

LogD (pH = 7.4)

-24.055582

Log P

-18.840696

Molar Refractivity

517.0536

Polarizability

193.83539

Polar Surface Area

920.32

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

3-[50-amino-4-(4-aminobutyl)-34,37-bis(3-carbamimidamidopropyl)-40-({3-carbamoyl-1-[(3-carbamoyl-1-{[1-carbamoyl-2-(1H-imidazol-4-yl)ethyl]carbamoyl}propyl)carbamoyl]propyl}carbamoyl)-47-(carbamoylmethyl)-19-(1-hydroxyethyl)-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecaazatricyclo[26.16.10.0^{9,13}]tetrapentacontan-16-yl]propanoic acid 3-[50-amino-4-(4-aminobutyl)-34,37-bis(3-carbamimidamidopropyl)-40-({3-carbamoyl-1-[(3-carbamoyl-1-{[1-carbamoyl-2-(1H-imidazol-5-yl)ethyl]carbamoyl}propyl)carbamoyl]propyl}carbamoyl)-47-(carbamoylmethyl)-19-(1-hydroxyethyl)-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecaazatricyclo[26.16.10.0⁹,¹³]tetrapentacontan-16-yl]propanoic acid

Synonyms

APAMIN

IUPAC Traditional name

Names and Identifiers

Registration numbers

CAS Number

24345-16-2

CHEMBL

525408

PubChem CID

1612967744134548

Wikipedia Title