N-[(2S)-3-(4-acetamidophenyl)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide

C32H38N6O5 — CID 122193295

IUPACN-[(2S)-3-(4-acetamidophenyl)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide
SMILESCC(=O)Nc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)cc1
InChIInChI=1S/C32H38N6O5/c1-21(39)35-25-17-15-22(16-18-25)20-27(37-30(41)24-12-6-3-7-13-24)32(43)36-26(14-8-9-19-33)31(42)38-28(29(34)40)23-10-4-2-5-11-23/h2-7,10-13,15-18,26-28H,8-9,14,19-20,33H2,1H3,(H2,34,40)(H,35,39)(H,36,43)(H,37,41)(H,38,42)/t26-,27-,28-/m0/s1
InChIKeyKISLFRKSBCYWLR-KCHLEUMXSA-N
MW586.69 g/mol
LogP1.94
Rot. Bonds15

About N-[(2S)-3-(4-acetamidophenyl)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide

N-[(2S)-3-(4-acetamidophenyl)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 122193295) has the molecular formula C32H38N6O5 and a molecular weight of 586.69 g/mol. Its IUPAC name is N-[(2S)-3-(4-acetamidophenyl)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-acetamidophenyl)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide
PubChem CID122193295
Molecular FormulaC32H38N6O5
Molecular Weight586.69 g/mol
Exact Mass586.29
IUPAC NameN-[(2S)-3-(4-acetamidophenyl)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide
SMILESCC(=O)Nc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)cc1
InChIInChI=1S/C32H38N6O5/c1-21(39)35-25-17-15-22(16-18-25)20-27(37-30(41)24-12-6-3-7-13-24)32(43)36-26(14-8-9-19-33)31(42)38-28(29(34)40)23-10-4-2-5-11-23/h2-7,10-13,15-18,26-28H,8-9,14,19-20,33H2,1H3,(H2,34,40)(H,35,39)(H,36,43)(H,37,41)(H,38,42)/t26-,27-,28-/m0/s1
InChIKeyKISLFRKSBCYWLR-KCHLEUMXSA-N
XLogP1.94
TPSA185.51 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 51.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-(4-acetamidophenyl)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[3-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]benzamide
CID 122193301
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 127039494
(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide
CID 122193308
(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide
CID 122193309
N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 127039757
6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
CID 135202870
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide
CID 164614909
N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]benzamide
CID 20646768
(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide
CID 59265060
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,3,4,5,6-pentafluorobenzamide
CID 71613099
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
CID 11123224

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-acetamidophenyl)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-3-(4-acetamidophenyl)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide (CID 122193295) is N-[(2S)-3-(4-acetamidophenyl)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-3-(4-acetamidophenyl)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-3-(4-acetamidophenyl)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide is CC(=O)Nc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-3-(4-acetamidophenyl)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is KISLFRKSBCYWLR-KCHLEUMXSA-N. The full InChI is InChI=1S/C32H38N6O5/c1-21(39)35-25-17-15-22(16-18-25)20-27(37-30(41)24-12-6-3-7-13-24)32(43)36-26(14-8-9-19-33)31(42)38-28(29(34)40)23-10-4-2-5-11-23/h2-7,10-13,15-18,26-28H,8-9,14,19-20,33H2,1H3,(H2,34,40)(H,35,39)(H,36,43)(H,37,41)(H,38,42)/t26-,27-,28-/m0/s1.
What are the key properties of N-[(2S)-3-(4-acetamidophenyl)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide?
N-[(2S)-3-(4-acetamidophenyl)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 586.69 g/mol, XLogP of 1.94, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-acetamidophenyl)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 122193295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).