2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide

C29H35N3O4S — CID 18941282

IUPAC2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
SMILESCC(C)CC(NC(=O)NCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CSCc1ccco1
InChIInChI=1S/C29H35N3O4S/c1-21(2)16-26(32-29(35)30-18-23-12-7-4-8-13-23)28(34)31-25(17-22-10-5-3-6-11-22)27(33)20-37-19-24-14-9-15-36-24/h3-15,21,25-26H,16-20H2,1-2H3,(H,31,34)(H2,30,32,35)
InChIKeyPCWCWXJOIVREPY-UHFFFAOYSA-N
MW521.68 g/mol
LogP4.72
Rot. Bonds14

About 2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide

2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide (PubChem CID 18941282) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
PubChem CID18941282
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
SMILESCC(C)CC(NC(=O)NCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CSCc1ccco1
InChIInChI=1S/C29H35N3O4S/c1-21(2)16-26(32-29(35)30-18-23-12-7-4-8-13-23)28(34)31-25(17-22-10-5-3-6-11-22)27(33)20-37-19-24-14-9-15-36-24/h3-15,21,25-26H,16-20H2,1-2H3,(H,31,34)(H2,30,32,35)
InChIKeyPCWCWXJOIVREPY-UHFFFAOYSA-N
XLogP4.72
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide
CID 18941306
cycloheptylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941346
(2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 102330804
oxan-2-ylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941249
N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide
CID 70059729
methyl N-(9H-fluoren-9-yl)-N-[(2S)-1-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70091826
benzyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-4-methyl-2-oxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941274
tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70050112
(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
CID 938813
benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 18941184
N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 19933147
benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941303

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide?
The IUPAC name of 2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide (CID 18941282) is 2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide.
What is the SMILES notation for 2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide?
The canonical SMILES for 2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide is CC(C)CC(NC(=O)NCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CSCc1ccco1.
What is the InChIKey of 2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide?
The InChIKey is PCWCWXJOIVREPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-21(2)16-26(32-29(35)30-18-23-12-7-4-8-13-23)28(34)31-25(17-22-10-5-3-6-11-22)27(33)20-37-19-24-14-9-15-36-24/h3-15,21,25-26H,16-20H2,1-2H3,(H,31,34)(H2,30,32,35).
What are the key properties of 2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide?
2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide has a molecular weight of 521.68 g/mol, XLogP of 4.72, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 18941282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).