benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C32H38N2O5S — CID 18941184

IUPACbenzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESO=C(NC(CC1CCCCC1)C(=O)NC(Cc1ccccc1)C(=O)CSCc1ccco1)OCc1ccccc1
InChIInChI=1S/C32H38N2O5S/c35-30(23-40-22-27-17-10-18-38-27)28(19-24-11-4-1-5-12-24)33-31(36)29(20-25-13-6-2-7-14-25)34-32(37)39-21-26-15-8-3-9-16-26/h1,3-5,8-12,15-18,25,28-29H,2,6-7,13-14,19-23H2,(H,33,36)(H,34,37)
InChIKeyXXCAODLPJCQNBU-UHFFFAOYSA-N
MW562.73 g/mol
LogP6.07
Rot. Bonds14

About benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18941184) has the molecular formula C32H38N2O5S and a molecular weight of 562.73 g/mol. Its IUPAC name is benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID18941184
Molecular FormulaC32H38N2O5S
Molecular Weight562.73 g/mol
Exact Mass562.25
IUPAC Namebenzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESO=C(NC(CC1CCCCC1)C(=O)NC(Cc1ccccc1)C(=O)CSCc1ccco1)OCc1ccccc1
InChIInChI=1S/C32H38N2O5S/c35-30(23-40-22-27-17-10-18-38-27)28(19-24-11-4-1-5-12-24)33-31(36)29(20-25-13-6-2-7-14-25)34-32(37)39-21-26-15-8-3-9-16-26/h1,3-5,8-12,15-18,25,28-29H,2,6-7,13-14,19-23H2,(H,33,36)(H,34,37)
InChIKeyXXCAODLPJCQNBU-UHFFFAOYSA-N
XLogP6.07
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cycloheptylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941346
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
9H-fluoren-1-ylmethyl N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 70059068
benzyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-4-methyl-2-oxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941274
benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 11793083
benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride
CID 18941286
N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide
CID 70059729
benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941303
2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 18941282
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide
CID 18941306
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-3-cyclohexylpropanamide
CID 101146924

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 18941184) is benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is O=C(NC(CC1CCCCC1)C(=O)NC(Cc1ccccc1)C(=O)CSCc1ccco1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is XXCAODLPJCQNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O5S/c35-30(23-40-22-27-17-10-18-38-27)28(19-24-11-4-1-5-12-24)33-31(36)29(20-25-13-6-2-7-14-25)34-32(37)39-21-26-15-8-3-9-16-26/h1,3-5,8-12,15-18,25,28-29H,2,6-7,13-14,19-23H2,(H,33,36)(H,34,37).
What are the key properties of benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 562.73 g/mol, XLogP of 6.07, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18941184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).