(5S,6S)-5-[[(7S)-2,6-dioxo-8-phenyl-7-[(2-phenylacetyl)amino]octanoyl]amino]-2,2,6-trimethyl-4-oxooctanoic acid

C33H42N2O7 — CID 147780233

IUPAC(5S,6S)-5-[[(7S)-2,6-dioxo-8-phenyl-7-[(2-phenylacetyl)amino]octanoyl]amino]-2,2,6-trimethyl-4-oxooctanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(=O)CCCC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C33H42N2O7/c1-5-22(2)30(28(38)21-33(3,4)32(41)42)35-31(40)27(37)18-12-17-26(36)25(19-23-13-8-6-9-14-23)34-29(39)20-24-15-10-7-11-16-24/h6-11,13-16,22,25,30H,5,12,17-21H2,1-4H3,(H,34,39)(H,35,40)(H,41,42)/t22-,25-,30-/m0/s1
InChIKeyHHQMTZBJYRIALZ-ZSHJDDHQSA-N
MW578.71 g/mol
LogP3.87
Rot. Bonds18

About (5S,6S)-5-[[(7S)-2,6-dioxo-8-phenyl-7-[(2-phenylacetyl)amino]octanoyl]amino]-2,2,6-trimethyl-4-oxooctanoic acid

(5S,6S)-5-[[(7S)-2,6-dioxo-8-phenyl-7-[(2-phenylacetyl)amino]octanoyl]amino]-2,2,6-trimethyl-4-oxooctanoic acid (PubChem CID 147780233) has the molecular formula C33H42N2O7 and a molecular weight of 578.71 g/mol. Its IUPAC name is (5S,6S)-5-[[(7S)-2,6-dioxo-8-phenyl-7-[(2-phenylacetyl)amino]octanoyl]amino]-2,2,6-trimethyl-4-oxooctanoic acid.

Molecular Properties

Compound Name(5S,6S)-5-[[(7S)-2,6-dioxo-8-phenyl-7-[(2-phenylacetyl)amino]octanoyl]amino]-2,2,6-trimethyl-4-oxooctanoic acid
PubChem CID147780233
Molecular FormulaC33H42N2O7
Molecular Weight578.71 g/mol
Exact Mass578.30
IUPAC Name(5S,6S)-5-[[(7S)-2,6-dioxo-8-phenyl-7-[(2-phenylacetyl)amino]octanoyl]amino]-2,2,6-trimethyl-4-oxooctanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(=O)CCCC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C33H42N2O7/c1-5-22(2)30(28(38)21-33(3,4)32(41)42)35-31(40)27(37)18-12-17-26(36)25(19-23-13-8-6-9-14-23)34-29(39)20-24-15-10-7-11-16-24/h6-11,13-16,22,25,30H,5,12,17-21H2,1-4H3,(H,34,39)(H,35,40)(H,41,42)/t22-,25-,30-/m0/s1
InChIKeyHHQMTZBJYRIALZ-ZSHJDDHQSA-N
XLogP3.87
TPSA146.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S,6S)-5-[[(7S)-2,6-dioxo-8-phenyl-7-[(2-phenylacetyl)amino]octanoyl]amino]-2,2,6-trimethyl-4-oxooctanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid
CID 138480863
2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid
CID 138470732
2-methyl-2-[[3-methyl-2-[[3-[[3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanoyl]amino]pentanoyl]amino]propanoic acid
CID 138470505
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562
N-[(4S)-4-methyl-2-oxohexan-3-yl]-2-phenylacetamide
CID 142272492
2-methyl-2-[[(3S)-3-methyl-2-[[2-oxo-3-[[(2S)-2-[(2-phenylacetyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid
CID 138480847
N-[(2S)-3-oxo-1-phenylpentan-2-yl]propanamide
CID 67616558
(2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid
CID 53322243
(2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 10228561
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate
CID 162042256
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-[[(7S)-2,6-dioxo-8-phenyl-7-[(2-phenylacetyl)amino]octanoyl]amino]-2,2,6-trimethyl-4-oxooctanoic acid?
The IUPAC name of (5S,6S)-5-[[(7S)-2,6-dioxo-8-phenyl-7-[(2-phenylacetyl)amino]octanoyl]amino]-2,2,6-trimethyl-4-oxooctanoic acid (CID 147780233) is (5S,6S)-5-[[(7S)-2,6-dioxo-8-phenyl-7-[(2-phenylacetyl)amino]octanoyl]amino]-2,2,6-trimethyl-4-oxooctanoic acid.
What is the SMILES notation for (5S,6S)-5-[[(7S)-2,6-dioxo-8-phenyl-7-[(2-phenylacetyl)amino]octanoyl]amino]-2,2,6-trimethyl-4-oxooctanoic acid?
The canonical SMILES for (5S,6S)-5-[[(7S)-2,6-dioxo-8-phenyl-7-[(2-phenylacetyl)amino]octanoyl]amino]-2,2,6-trimethyl-4-oxooctanoic acid is CC[C@H](C)[C@H](NC(=O)C(=O)CCCC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)CC(C)(C)C(=O)O.
What is the InChIKey of (5S,6S)-5-[[(7S)-2,6-dioxo-8-phenyl-7-[(2-phenylacetyl)amino]octanoyl]amino]-2,2,6-trimethyl-4-oxooctanoic acid?
The InChIKey is HHQMTZBJYRIALZ-ZSHJDDHQSA-N. The full InChI is InChI=1S/C33H42N2O7/c1-5-22(2)30(28(38)21-33(3,4)32(41)42)35-31(40)27(37)18-12-17-26(36)25(19-23-13-8-6-9-14-23)34-29(39)20-24-15-10-7-11-16-24/h6-11,13-16,22,25,30H,5,12,17-21H2,1-4H3,(H,34,39)(H,35,40)(H,41,42)/t22-,25-,30-/m0/s1.
What are the key properties of (5S,6S)-5-[[(7S)-2,6-dioxo-8-phenyl-7-[(2-phenylacetyl)amino]octanoyl]amino]-2,2,6-trimethyl-4-oxooctanoic acid?
(5S,6S)-5-[[(7S)-2,6-dioxo-8-phenyl-7-[(2-phenylacetyl)amino]octanoyl]amino]-2,2,6-trimethyl-4-oxooctanoic acid has a molecular weight of 578.71 g/mol, XLogP of 3.87, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-[[(7S)-2,6-dioxo-8-phenyl-7-[(2-phenylacetyl)amino]octanoyl]amino]-2,2,6-trimethyl-4-oxooctanoic acid is sourced from PubChem (CID 147780233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).