(1s,4s)-N-[(2R)-1-[(2S)-2-{[(1R)-1-{[(1S)-1-carbamoyl-5-[(diaminomethylidene)amino]pentyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-4-{[(diaminometh...

General Information

Structure

Molecular Formula

C₃₈H₆₁N₁₁O₆

Molecular Mass

767.96104

Exact Mass

767.48062873

Charge

InChI

InChI=1S/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/t25-,26+,28-,29+,30+,31-/m0/s1

InChIKey

PCCHJIAHIWBHDQ-CNXMXSPQSA-N

Canonic Smiles

NC(=NCCCC[C@@H](C(=O)N)NC(=O)[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@H](NC(=O)[C@@H]1CC[C@@H](CC1)CN=C(N)N)CC1CCCCC1)Cc1ccc(cc1)O)N

Isomeric Smiles

NC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCN1C(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CC[C@@H](CC1)CN=C(N)N

Calculated Properties

JChem

Acid pKa

9.496518

H Acceptors

H Donor

LogD (pH = 5.5)

-4.74244

LogD (pH = 7.4)

-4.456757

Log P

-0.8346442

Molar Refractivity

206.3901

Polarizability

79.81888

Polar Surface Area

299.73

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

1.19

LOG S

-4.72

Solubility (Water)

1.47e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(1s,4s)-N-[(2R)-1-[(2S)-2-{[(1R)-1-{[(1S)-1-carbamoyl-5-[(diaminomethylidene)amino]pentyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-4-{[(diaminomethylidene)amino]methyl}cyclohexane-1-carboxamide

IUPAC name

Synonyms

TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMIDE

Names and Identifiers

Registration numbers

PubChem CID

5288332

PubChem SID

16096768246507271

Registration numbers

Properties

No Data Available