pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate

C35H37N3O4S — CID 11767148

IUPACpyridin-3-ylmethyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCCc1ccccc1)OCc1cccnc1
InChIInChI=1S/C35H37N3O4S/c39-33(26-43-21-11-19-27-12-4-1-5-13-27)31(22-28-14-6-2-7-15-28)37-34(40)32(23-29-16-8-3-9-17-29)38-35(41)42-25-30-18-10-20-36-24-30/h1-10,12-18,20,24,31-32H,11,19,21-23,25-26H2,(H,37,40)(H,38,41)/t31-,32-/m0/s1
InChIKeyLBKCQONUGHRYPB-ACHIHNKUSA-N
MW595.77 g/mol
LogP5.58
Rot. Bonds16

About pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate

pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate (PubChem CID 11767148) has the molecular formula C35H37N3O4S and a molecular weight of 595.77 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
PubChem CID11767148
Molecular FormulaC35H37N3O4S
Molecular Weight595.77 g/mol
Exact Mass595.25
IUPAC Namepyridin-3-ylmethyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCCc1ccccc1)OCc1cccnc1
InChIInChI=1S/C35H37N3O4S/c39-33(26-43-21-11-19-27-12-4-1-5-13-27)31(22-28-14-6-2-7-15-28)37-34(40)32(23-29-16-8-3-9-17-29)38-35(41)42-25-30-18-10-20-36-24-30/h1-10,12-18,20,24,31-32H,11,19,21-23,25-26H2,(H,37,40)(H,38,41)/t31-,32-/m0/s1
InChIKeyLBKCQONUGHRYPB-ACHIHNKUSA-N
XLogP5.58
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.77
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]carbamate
CID 25392424
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674
benzyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44566009
benzyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(3-phenylpropylsulfanyl)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 11410518
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
benzyl N-[(2S)-1-oxo-1-[(1-oxo-1,3-diphenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamate
CID 12968144
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 171747786
(2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 146337673
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate (CID 11767148) is pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCCc1ccccc1)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
The InChIKey is LBKCQONUGHRYPB-ACHIHNKUSA-N. The full InChI is InChI=1S/C35H37N3O4S/c39-33(26-43-21-11-19-27-12-4-1-5-13-27)31(22-28-14-6-2-7-15-28)37-34(40)32(23-29-16-8-3-9-17-29)38-35(41)42-25-30-18-10-20-36-24-30/h1-10,12-18,20,24,31-32H,11,19,21-23,25-26H2,(H,37,40)(H,38,41)/t31-,32-/m0/s1.
What are the key properties of pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 595.77 g/mol, XLogP of 5.58, 16 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-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 11767148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).