pyridin-3-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C30H35N3O4S — CID 11827588

IUPACpyridin-3-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIInChI=1S/C30H35N3O4S/c1-30(2,3)38-21-27(34)25(17-22-11-6-4-7-12-22)32-28(35)26(18-23-13-8-5-9-14-23)33-29(36)37-20-24-15-10-16-31-19-24/h4-16,19,25-26H,17-18,20-21H2,1-3H3,(H,32,35)(H,33,36)/t25-,26-/m0/s1
InChIKeyDMQFSUSPFZOSOL-UIOOFZCWSA-N
MW533.69 g/mol
LogP4.75
Rot. Bonds12

About pyridin-3-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

pyridin-3-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 11827588) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID11827588
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Namepyridin-3-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIInChI=1S/C30H35N3O4S/c1-30(2,3)38-21-27(34)25(17-22-11-6-4-7-12-22)32-28(35)26(18-23-13-8-5-9-14-23)33-29(36)37-20-24-15-10-16-31-19-24/h4-16,19,25-26H,17-18,20-21H2,1-3H3,(H,32,35)(H,33,36)/t25-,26-/m0/s1
InChIKeyDMQFSUSPFZOSOL-UIOOFZCWSA-N
XLogP4.75
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze pyridin-3-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-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

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 11827588) is pyridin-3-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is DMQFSUSPFZOSOL-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-30(2,3)38-21-27(34)25(17-22-11-6-4-7-12-22)32-28(35)26(18-23-13-8-5-9-14-23)33-29(36)37-20-24-15-10-16-31-19-24/h4-16,19,25-26H,17-18,20-21H2,1-3H3,(H,32,35)(H,33,36)/t25-,26-/m0/s1.
What are the key properties of pyridin-3-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
pyridin-3-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 533.69 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 11827588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).