@cyclotheonamide A|Cyclotheonamide A|N-[(3R,7R,10R,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-10-[(4-hydroxyphenyl)methyl]-1,4,5,8,13,17-hexaoxo-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,16H,17...

General Information

Structure

Molecular Formula

C₃₆H₄₅N₉O₈

Molecular Mass

731.798

Exact Mass

731.33910945

Charge

InChI

InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12-/t24-,26+,27+,28-,29-/m0/s1

InChIKey

CDWXSPKJKIUEQF-AOLOITIXSA-N

Canonic Smiles

O=CN[C@H]1CNC(=O)/C=C\[C@@H](Cc2ccc(cc2)O)NC(=O)[C@H](NC(=O)C(=O)[C@H](NC(=O)[C@H]2N(C1=O)CCC2)CCCNC(=N)N)Cc1ccccc1

Isomeric Smiles

NC(=N)NCCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)/C=C\[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O)NC=O

Calculated Properties

JChem

Acid pKa

9.498418

H Acceptors

H Donor

LogD (pH = 5.5)

-3.2888026

LogD (pH = 7.4)

-3.0119753

Log P

-1.3554153

Molar Refractivity

202.6399

Polarizability

73.4955

Polar Surface Area

265.01

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.36

LOG S

-4.21

Solubility (Water)

4.53e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Cyclotheonamide A

IUPAC Traditional name

@cyclotheonamide A

IUPAC name

N-[(3R,7R,10R,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-10-[(4-hydroxyphenyl)methyl]-1,4,5,8,13,17-hexaoxo-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]formamide

Names and Identifiers

Registration numbers

PubChem SID

46507851160967315

PubChem CID

46936939

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available