(2S,7S)-7-acetamido-2-(2-methylpropyl)-6-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-8-phenyloctanamide

C29H38N2O4 — CID 163846435

IUPAC(2S,7S)-7-acetamido-2-(2-methylpropyl)-6-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-8-phenyloctanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCCC(CC(C)C)C(=O)N[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C29H38N2O4/c1-21(2)17-25(29(35)31-26(20-32)18-23-11-6-4-7-12-23)15-10-16-28(34)27(30-22(3)33)19-24-13-8-5-9-14-24/h4-9,11-14,20-21,25-27H,10,15-19H2,1-3H3,(H,30,33)(H,31,35)/t25?,26-,27-/m0/s1
InChIKeyOQOULMHCARRMGC-DCYPJBMNSA-N
MW478.63 g/mol
LogP4.06
Rot. Bonds15

About (2S,7S)-7-acetamido-2-(2-methylpropyl)-6-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-8-phenyloctanamide

(2S,7S)-7-acetamido-2-(2-methylpropyl)-6-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-8-phenyloctanamide (PubChem CID 163846435) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is (2S,7S)-7-acetamido-2-(2-methylpropyl)-6-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-8-phenyloctanamide.

Molecular Properties

Compound Name(2S,7S)-7-acetamido-2-(2-methylpropyl)-6-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-8-phenyloctanamide
PubChem CID163846435
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name(2S,7S)-7-acetamido-2-(2-methylpropyl)-6-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-8-phenyloctanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCCC(CC(C)C)C(=O)N[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C29H38N2O4/c1-21(2)17-25(29(35)31-26(20-32)18-23-11-6-4-7-12-23)15-10-16-28(34)27(30-22(3)33)19-24-13-8-5-9-14-24/h4-9,11-14,20-21,25-27H,10,15-19H2,1-3H3,(H,30,33)(H,31,35)/t25?,26-,27-/m0/s1
InChIKeyOQOULMHCARRMGC-DCYPJBMNSA-N
XLogP4.06
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide
CID 163523422
(2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide
CID 163688672
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 101146922
(2S)-2,6-diamino-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide
CID 16750072
benzyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate
CID 10178881
[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamic acid
CID 134556289
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10346223
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
2-amino-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide;copper
CID 173080162
tert-butyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate;ethane;hexan-3-one;N-methylmethanamine
CID 144805784
(2R)-2-[[(2S)-2-(1-adamantylamino)-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 173102162
(2R)-2-methyl-N-[(2S)-6-methyl-3-oxo-1-phenylheptan-2-yl]-4-oxopentanamide
CID 165100579

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-7-acetamido-2-(2-methylpropyl)-6-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-8-phenyloctanamide?
The IUPAC name of (2S,7S)-7-acetamido-2-(2-methylpropyl)-6-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-8-phenyloctanamide (CID 163846435) is (2S,7S)-7-acetamido-2-(2-methylpropyl)-6-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-8-phenyloctanamide.
What is the SMILES notation for (2S,7S)-7-acetamido-2-(2-methylpropyl)-6-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-8-phenyloctanamide?
The canonical SMILES for (2S,7S)-7-acetamido-2-(2-methylpropyl)-6-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-8-phenyloctanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)CCCC(CC(C)C)C(=O)N[C@H](C=O)Cc1ccccc1.
What is the InChIKey of (2S,7S)-7-acetamido-2-(2-methylpropyl)-6-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-8-phenyloctanamide?
The InChIKey is OQOULMHCARRMGC-DCYPJBMNSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-21(2)17-25(29(35)31-26(20-32)18-23-11-6-4-7-12-23)15-10-16-28(34)27(30-22(3)33)19-24-13-8-5-9-14-24/h4-9,11-14,20-21,25-27H,10,15-19H2,1-3H3,(H,30,33)(H,31,35)/t25?,26-,27-/m0/s1.
What are the key properties of (2S,7S)-7-acetamido-2-(2-methylpropyl)-6-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-8-phenyloctanamide?
(2S,7S)-7-acetamido-2-(2-methylpropyl)-6-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-8-phenyloctanamide has a molecular weight of 478.63 g/mol, XLogP of 4.06, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-7-acetamido-2-(2-methylpropyl)-6-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-8-phenyloctanamide is sourced from PubChem (CID 163846435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).