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

C25H26N2O5S — CID 54081837

IUPACbenzyl N-[2-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)CSCc1ccco1
InChIInChI=1S/C25H26N2O5S/c28-23(18-33-17-21-12-7-13-31-21)22(14-19-8-3-1-4-9-19)27-24(29)15-26-25(30)32-16-20-10-5-2-6-11-20/h1-13,22H,14-18H2,(H,26,30)(H,27,29)/t22-/m0/s1
InChIKeyMNRBDWGTCQJJPG-QFIPXVFZSA-N
MW466.56 g/mol
LogP3.74
Rot. Bonds12

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

benzyl N-[2-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 54081837) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID54081837
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Namebenzyl N-[2-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)CSCc1ccco1
InChIInChI=1S/C25H26N2O5S/c28-23(18-33-17-21-12-7-13-31-21)22(14-19-8-3-1-4-9-19)27-24(29)15-26-25(30)32-16-20-10-5-2-6-11-20/h1-13,22H,14-18H2,(H,26,30)(H,27,29)/t22-/m0/s1
InChIKeyMNRBDWGTCQJJPG-QFIPXVFZSA-N
XLogP3.74
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[2-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]carbamate (CID 54081837) is benzyl N-[2-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)CSCc1ccco1.
What is the InChIKey of benzyl N-[2-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is MNRBDWGTCQJJPG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N2O5S/c28-23(18-33-17-21-12-7-13-31-21)22(14-19-8-3-1-4-9-19)27-24(29)15-26-25(30)32-16-20-10-5-2-6-11-20/h1-13,22H,14-18H2,(H,26,30)(H,27,29)/t22-/m0/s1.
What are the key properties of benzyl N-[2-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 466.56 g/mol, XLogP of 3.74, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 54081837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).