N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide

C31H29N3O5 — CID 141117128

IUPACN-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCCC[C@H](NC(=O)c1cc2ccccc2o1)C(=O)NCCc1ccccc1)c1cc2ccccc2o1
InChIInChI=1S/C31H29N3O5/c35-29(33-18-16-21-9-2-1-3-10-21)24(34-31(37)28-20-23-12-5-7-15-26(23)39-28)13-8-17-32-30(36)27-19-22-11-4-6-14-25(22)38-27/h1-7,9-12,14-15,19-20,24H,8,13,16-18H2,(H,32,36)(H,33,35)(H,34,37)/t24-/m0/s1
InChIKeySABWMWDQXCKCCT-DEOSSOPVSA-N
MW523.59 g/mol
LogP4.85
Rot. Bonds11

About N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide

N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide (PubChem CID 141117128) has the molecular formula C31H29N3O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide
PubChem CID141117128
Molecular FormulaC31H29N3O5
Molecular Weight523.59 g/mol
Exact Mass523.21
IUPAC NameN-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCCC[C@H](NC(=O)c1cc2ccccc2o1)C(=O)NCCc1ccccc1)c1cc2ccccc2o1
InChIInChI=1S/C31H29N3O5/c35-29(33-18-16-21-9-2-1-3-10-21)24(34-31(37)28-20-23-12-5-7-15-26(23)39-28)13-8-17-32-30(36)27-19-22-11-4-6-14-25(22)38-27/h1-7,9-12,14-15,19-20,24H,8,13,16-18H2,(H,32,36)(H,33,35)(H,34,37)/t24-/m0/s1
InChIKeySABWMWDQXCKCCT-DEOSSOPVSA-N
XLogP4.85
TPSA113.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

N-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide
CID 170376685
N-[2-(4-bromophenyl)ethyl]-1-benzofuran-2-carboxamide
CID 112529204
sodium;benzyl N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-(3-hydroxyanilino)-5-oxopentyl]carbamate;hydride
CID 173183903
N-[(5S)-5-acetamido-6-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-1-benzofuran-2-carboxamide
CID 170376552
N-(3-iodopropyl)-1-benzofuran-2-carboxamide
CID 114504013
N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]-1-benzofuran-2-carboxamide
CID 69454007
N-[2-(3,4-dihydroxyphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 78796682
N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-2-carboxamide
CID 62659751
N-[2-(furan-3-yl)ethyl]-1-benzofuran-2-carboxamide
CID 90558282
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-benzofuran-2-carboxamide
CID 2603932
2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 24709322
benzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate
CID 141117117

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide (CID 141117128) is N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide is O=C(NCCC[C@H](NC(=O)c1cc2ccccc2o1)C(=O)NCCc1ccccc1)c1cc2ccccc2o1.
What is the InChIKey of N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide?
The InChIKey is SABWMWDQXCKCCT-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H29N3O5/c35-29(33-18-16-21-9-2-1-3-10-21)24(34-31(37)28-20-23-12-5-7-15-26(23)39-28)13-8-17-32-30(36)27-19-22-11-4-6-14-25(22)38-27/h1-7,9-12,14-15,19-20,24H,8,13,16-18H2,(H,32,36)(H,33,35)(H,34,37)/t24-/m0/s1.
What are the key properties of N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide?
N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 141117128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).