pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-tert-butylsulfanyl-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H37N3O4S — CID 10886114

IUPACpyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-tert-butylsulfanyl-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)SCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIInChI=1S/C31H37N3O4S/c1-31(2,3)39-22-28(35)26(17-16-23-11-6-4-7-12-23)33-29(36)27(19-24-13-8-5-9-14-24)34-30(37)38-21-25-15-10-18-32-20-25/h4-15,18,20,26-27H,16-17,19,21-22H2,1-3H3,(H,33,36)(H,34,37)/t26-,27-/m0/s1
InChIKeyPREAUSWWUOHODN-SVBPBHIXSA-N
MW547.72 g/mol
LogP5.14
Rot. Bonds13

About pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-tert-butylsulfanyl-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-tert-butylsulfanyl-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 10886114) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-tert-butylsulfanyl-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-tert-butylsulfanyl-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID10886114
Molecular FormulaC31H37N3O4S
Molecular Weight547.72 g/mol
Exact Mass547.25
IUPAC Namepyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-tert-butylsulfanyl-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)SCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIInChI=1S/C31H37N3O4S/c1-31(2,3)39-22-28(35)26(17-16-23-11-6-4-7-12-23)33-29(36)27(19-24-13-8-5-9-14-24)34-30(37)38-21-25-15-10-18-32-20-25/h4-15,18,20,26-27H,16-17,19,21-22H2,1-3H3,(H,33,36)(H,34,37)/t26-,27-/m0/s1
InChIKeyPREAUSWWUOHODN-SVBPBHIXSA-N
XLogP5.14
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-tert-butylsulfanyl-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-tert-butylsulfanyl-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 10886114) is pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-tert-butylsulfanyl-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-tert-butylsulfanyl-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-tert-butylsulfanyl-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)SCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-tert-butylsulfanyl-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is PREAUSWWUOHODN-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H37N3O4S/c1-31(2,3)39-22-28(35)26(17-16-23-11-6-4-7-12-23)33-29(36)27(19-24-13-8-5-9-14-24)34-30(37)38-21-25-15-10-18-32-20-25/h4-15,18,20,26-27H,16-17,19,21-22H2,1-3H3,(H,33,36)(H,34,37)/t26-,27-/m0/s1.
What are the key properties of pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-tert-butylsulfanyl-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-tert-butylsulfanyl-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 547.72 g/mol, XLogP of 5.14, 13 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-[[(3S)-1-tert-butylsulfanyl-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 10886114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).