benzyl N-[(2S)-1-[[(3S)-7-amino-1-benzylsulfanyl-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C28H39N3O4S — CID 11249283

IUPACbenzyl N-[(2S)-1-[[(3S)-7-amino-1-benzylsulfanyl-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)CSCc1ccccc1
InChIInChI=1S/C28H39N3O4S/c1-21(2)17-25(31-28(34)35-18-22-11-5-3-6-12-22)27(33)30-24(15-9-10-16-29)26(32)20-36-19-23-13-7-4-8-14-23/h3-8,11-14,21,24-25H,9-10,15-20,29H2,1-2H3,(H,30,33)(H,31,34)/t24-,25-/m0/s1
InChIKeyIYRAZTYMHFPMOK-DQEYMECFSA-N
MW513.70 g/mol
LogP4.44
Rot. Bonds16

About benzyl N-[(2S)-1-[[(3S)-7-amino-1-benzylsulfanyl-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(3S)-7-amino-1-benzylsulfanyl-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 11249283) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(3S)-7-amino-1-benzylsulfanyl-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(3S)-7-amino-1-benzylsulfanyl-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID11249283
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC Namebenzyl N-[(2S)-1-[[(3S)-7-amino-1-benzylsulfanyl-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)CSCc1ccccc1
InChIInChI=1S/C28H39N3O4S/c1-21(2)17-25(31-28(34)35-18-22-11-5-3-6-12-22)27(33)30-24(15-9-10-16-29)26(32)20-36-19-23-13-7-4-8-14-23/h3-8,11-14,21,24-25H,9-10,15-20,29H2,1-2H3,(H,30,33)(H,31,34)/t24-,25-/m0/s1
InChIKeyIYRAZTYMHFPMOK-DQEYMECFSA-N
XLogP4.44
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(3S)-7-amino-1-benzylsulfanyl-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

Racecadotril
CID 107751
MG-132
CID 462382
Mdl-28170
CID 72430
Ecadotril
CID 60561
Calpeptin
CID 73364
Mdl 201053
CID 122019
MG-262
CID 490002
MG-115
CID 9868928
(1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl)-Carbamic Acid Benzyl Ester
CID 5287438
L-Valinamide, N-((phenylmethoxy)carbonyl)glycyl-N-(3,3-difluoro-2-oxo-5-phenyl-1-(phenylmethyl)pentyl)-, (S)-
CID 452985
Benzyloxycarbonyl-leucyl-leucyl-norleucinal
CID 11754711
benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl](methyl)amino}-4-methylpentanoyl]-4-oxopyrrolidin-3-yl}carbamoyl)-3-methylbutyl]carbamate
CID 10348741

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(3S)-7-amino-1-benzylsulfanyl-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(3S)-7-amino-1-benzylsulfanyl-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 11249283) is benzyl N-[(2S)-1-[[(3S)-7-amino-1-benzylsulfanyl-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(3S)-7-amino-1-benzylsulfanyl-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(3S)-7-amino-1-benzylsulfanyl-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)CSCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(3S)-7-amino-1-benzylsulfanyl-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is IYRAZTYMHFPMOK-DQEYMECFSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-21(2)17-25(31-28(34)35-18-22-11-5-3-6-12-22)27(33)30-24(15-9-10-16-29)26(32)20-36-19-23-13-7-4-8-14-23/h3-8,11-14,21,24-25H,9-10,15-20,29H2,1-2H3,(H,30,33)(H,31,34)/t24-,25-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(3S)-7-amino-1-benzylsulfanyl-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(3S)-7-amino-1-benzylsulfanyl-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 513.70 g/mol, XLogP of 4.44, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(3S)-7-amino-1-benzylsulfanyl-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11249283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).