3-[[2-[[5-[[4-[4-(aminomethylcarbamoyl)phenyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]-4-hydroxybutanoic acid

C34H41N5O8 — CID 91264256

IUPAC3-[[2-[[5-[[4-[4-(aminomethylcarbamoyl)phenyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]-4-hydroxybutanoic acid
SMILESCC(CC(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCN)cc2)cc1)C(=O)NC(CC1C=CC=CC1)C(=O)NC(CO)CC(=O)O
InChIInChI=1S/C34H41N5O8/c1-21(31(44)39-29(16-22-5-3-2-4-6-22)34(47)38-27(19-40)17-30(42)43)15-28(41)18-36-32(45)25-11-7-23(8-12-25)24-9-13-26(14-10-24)33(46)37-20-35/h2-5,7-14,21-22,27,29,40H,6,15-20,35H2,1H3,(H,36,45)(H,37,46)(H,38,47)(H,39,44)(H,42,43)
InChIKeyCORJDXCYVZLDTP-UHFFFAOYSA-N
MW647.73 g/mol
LogP1.28
Rot. Bonds17

About 3-[[2-[[5-[[4-[4-(aminomethylcarbamoyl)phenyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]-4-hydroxybutanoic acid

3-[[2-[[5-[[4-[4-(aminomethylcarbamoyl)phenyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]-4-hydroxybutanoic acid (PubChem CID 91264256) has the molecular formula C34H41N5O8 and a molecular weight of 647.73 g/mol. Its IUPAC name is 3-[[2-[[5-[[4-[4-(aminomethylcarbamoyl)phenyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name3-[[2-[[5-[[4-[4-(aminomethylcarbamoyl)phenyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]-4-hydroxybutanoic acid
PubChem CID91264256
Molecular FormulaC34H41N5O8
Molecular Weight647.73 g/mol
Exact Mass647.30
IUPAC Name3-[[2-[[5-[[4-[4-(aminomethylcarbamoyl)phenyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]-4-hydroxybutanoic acid
SMILESCC(CC(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCN)cc2)cc1)C(=O)NC(CC1C=CC=CC1)C(=O)NC(CO)CC(=O)O
InChIInChI=1S/C34H41N5O8/c1-21(31(44)39-29(16-22-5-3-2-4-6-22)34(47)38-27(19-40)17-30(42)43)15-28(41)18-36-32(45)25-11-7-23(8-12-25)24-9-13-26(14-10-24)33(46)37-20-35/h2-5,7-14,21-22,27,29,40H,6,15-20,35H2,1H3,(H,36,45)(H,37,46)(H,38,47)(H,39,44)(H,42,43)
InChIKeyCORJDXCYVZLDTP-UHFFFAOYSA-N
XLogP1.28
TPSA217.02 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.73
LogP ≤ 51.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(3-benzamidopropanoylamino)-4-phenylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 89064226
(2S)-2-[[(2S)-2-benzamido-4-cyclohexa-2,4-dien-1-yl-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 70561151
N-(2-oxopropyl)-4-[4-(2-oxopropylcarbamoyl)phenyl]benzamide
CID 70857142
(3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid
CID 58667236
N-(2-methylpropyl)-4-(4-phenylphenyl)benzamide
CID 145125410
3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 43360766
(2S)-2-[(3S)-3-[[(2R)-5-[[4-[2-[4-[2-[4-[[(4R)-5-[[(2S,5R)-5-carboxy-3,7-dioxo-1-phenyloctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]butanedioic acid
CID 158154631
4-methyl-N-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]benzamide
CID 46578985
4-amino-N-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]benzamide
CID 65314150
2-[[4-[3-(propan-2-ylcarbamoylamino)phenyl]benzoyl]amino]acetic acid
CID 22092707
N-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-4-phenylbenzamide
CID 55350026
N-[2-oxo-2-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]ethyl]-4-phenylbenzamide;propane
CID 144699304

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-[[4-[4-(aminomethylcarbamoyl)phenyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of 3-[[2-[[5-[[4-[4-(aminomethylcarbamoyl)phenyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]-4-hydroxybutanoic acid (CID 91264256) is 3-[[2-[[5-[[4-[4-(aminomethylcarbamoyl)phenyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 3-[[2-[[5-[[4-[4-(aminomethylcarbamoyl)phenyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for 3-[[2-[[5-[[4-[4-(aminomethylcarbamoyl)phenyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]-4-hydroxybutanoic acid is CC(CC(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCN)cc2)cc1)C(=O)NC(CC1C=CC=CC1)C(=O)NC(CO)CC(=O)O.
What is the InChIKey of 3-[[2-[[5-[[4-[4-(aminomethylcarbamoyl)phenyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is CORJDXCYVZLDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O8/c1-21(31(44)39-29(16-22-5-3-2-4-6-22)34(47)38-27(19-40)17-30(42)43)15-28(41)18-36-32(45)25-11-7-23(8-12-25)24-9-13-26(14-10-24)33(46)37-20-35/h2-5,7-14,21-22,27,29,40H,6,15-20,35H2,1H3,(H,36,45)(H,37,46)(H,38,47)(H,39,44)(H,42,43).
What are the key properties of 3-[[2-[[5-[[4-[4-(aminomethylcarbamoyl)phenyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]-4-hydroxybutanoic acid?
3-[[2-[[5-[[4-[4-(aminomethylcarbamoyl)phenyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 647.73 g/mol, XLogP of 1.28, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[5-[[4-[4-(aminomethylcarbamoyl)phenyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 91264256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).