(2S,4R,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-5-{[(4S,7R)-4-isopropyl-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecan-7-yl]formamido}-2,7-dimethyloctanamide|(2S,4R,5S)-N-[(1S)-1-(b...

General Information

Structure

Molecular Formula

C₃₈H₆₂N₆O₈

Molecular Mass

730.93428

Exact Mass

730.46291297

Charge

InChI

InChI=1S/C38H62N6O8/c1-23(2)19-28(30(45)20-26(7)34(47)43-32(24(3)4)36(49)40-22-27-15-11-10-12-16-27)41-35(48)29-21-31(46)39-17-13-8-9-14-18-52-38(51)44-33(25(5)6)37(50)42-29/h10-12,15-16,23-26,28-30,32-33,45H,8-9,13-14,17-22H2,1-7H3,(H,39,46)(H,40,49)(H,41,48)(H,42,50)(H,43,47)(H,44,51)/t26-,28-,29+,30+,32-,33-/m0/s1

InChIKey

QJAPFAZHNSZLJE-KXZVVICLSA-N

Canonic Smiles

CC(C[C@@H]([C@@H](C[C@@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)C)O)NC(=O)[C@H]1CC(=O)NCCCCCCOC(=O)N[C@@H](C(=O)N1)C(C)C)C

Isomeric Smiles

CC(C)C[C@H](NC(=O)[C@H]1CC(=O)NCCCCCCOC(=O)N[C@H](C(C)C)C(=O)N1)[C@H](O)C[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1

Calculated Properties

JChem

Acid pKa

11.174159

H Acceptors

H Donor

LogD (pH = 5.5)

2.776167

LogD (pH = 7.4)

2.7761042

Log P

2.776169

Molar Refractivity

195.8668

Polarizability

77.16144

Polar Surface Area

204.06

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

2.93

LOG S

-4.67

Solubility (Water)

1.55e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(2S,4R,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-5-{[(4S,7R)-4-isopropyl-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecan-7-yl]formamido}-2,7-dimethyloctanamide

IUPAC name

(2S,4R,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-2,7-dimethyl-5-{[(4S,7R)-2,5,9-trioxo-4-(propan-2-yl)-1-oxa-3,6,10-triazacyclohexadecan-7-yl]formamido}octanamide

Synonyms

MMI-175

Names and Identifiers

Registration numbers

PubChem CID

46936369

PubChem SID

46506044160965573

Registration numbers

Properties

No Data Available

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