6-(2,5-dioxopyrrol-1-yl)-N-[[4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]phenyl]methyl]hexanamide

C27H30N4O5 — CID 155418149

IUPAC6-(2,5-dioxopyrrol-1-yl)-N-[[4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]phenyl]methyl]hexanamide
SMILESO=CN[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C27H30N4O5/c32-19-29-23(17-20-7-3-1-4-8-20)27(36)30-22-12-10-21(11-13-22)18-28-24(33)9-5-2-6-16-31-25(34)14-15-26(31)35/h1,3-4,7-8,10-15,19,23H,2,5-6,9,16-18H2,(H,28,33)(H,29,32)(H,30,36)/t23-/m0/s1
InChIKeyAOHZLJQHMNIKCG-QHCPKHFHSA-N
MW490.56 g/mol
LogP2.08
Rot. Bonds14

About 6-(2,5-dioxopyrrol-1-yl)-N-[[4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]phenyl]methyl]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[[4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]phenyl]methyl]hexanamide (PubChem CID 155418149) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[[4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]phenyl]methyl]hexanamide.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-N-[[4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]phenyl]methyl]hexanamide
PubChem CID155418149
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-[[4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]phenyl]methyl]hexanamide
SMILESO=CN[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C27H30N4O5/c32-19-29-23(17-20-7-3-1-4-8-20)27(36)30-22-12-10-21(11-13-22)18-28-24(33)9-5-2-6-16-31-25(34)14-15-26(31)35/h1,3-4,7-8,10-15,19,23H,2,5-6,9,16-18H2,(H,28,33)(H,29,32)(H,30,36)/t23-/m0/s1
InChIKeyAOHZLJQHMNIKCG-QHCPKHFHSA-N
XLogP2.08
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 140783462
(2R)-2-formamido-N,3-diphenylpropanamide
CID 167282540
6-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide
CID 172620074
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 118066589
2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155892806
N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 118577605
tert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate
CID 140783484
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide
CID 170735798
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170088621
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 168818550
2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid
CID 175419965
[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate
CID 155207280

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[[4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]phenyl]methyl]hexanamide?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[[4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]phenyl]methyl]hexanamide (CID 155418149) is 6-(2,5-dioxopyrrol-1-yl)-N-[[4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]phenyl]methyl]hexanamide.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[[4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]phenyl]methyl]hexanamide?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[[4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]phenyl]methyl]hexanamide is O=CN[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[[4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]phenyl]methyl]hexanamide?
The InChIKey is AOHZLJQHMNIKCG-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30N4O5/c32-19-29-23(17-20-7-3-1-4-8-20)27(36)30-22-12-10-21(11-13-22)18-28-24(33)9-5-2-6-16-31-25(34)14-15-26(31)35/h1,3-4,7-8,10-15,19,23H,2,5-6,9,16-18H2,(H,28,33)(H,29,32)(H,30,36)/t23-/m0/s1.
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[[4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]phenyl]methyl]hexanamide?
6-(2,5-dioxopyrrol-1-yl)-N-[[4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]phenyl]methyl]hexanamide has a molecular weight of 490.56 g/mol, XLogP of 2.08, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-[[4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]phenyl]methyl]hexanamide is sourced from PubChem (CID 155418149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).