[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate

C31H39N3O7S — CID 56836947

IUPAC[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(-c3ccncc3)cc2)NC(=O)O[C@H]2CCOC2)cc1
InChIInChI=1S/C31H39N3O7S/c1-22(2)19-34(42(37,38)28-10-8-26(39-3)9-11-28)20-30(35)29(33-31(36)41-27-14-17-40-21-27)18-23-4-6-24(7-5-23)25-12-15-32-16-13-25/h4-13,15-16,22,27,29-30,35H,14,17-21H2,1-3H3,(H,33,36)/t27-,29-,30+/m0/s1
InChIKeyNDNYFIDAEMXMHA-LOAGWBBBSA-N
MW597.73 g/mol
LogP3.89
Rot. Bonds13

About [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate

[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate (PubChem CID 56836947) has the molecular formula C31H39N3O7S and a molecular weight of 597.73 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate
PubChem CID56836947
Molecular FormulaC31H39N3O7S
Molecular Weight597.73 g/mol
Exact Mass597.25
IUPAC Name[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(-c3ccncc3)cc2)NC(=O)O[C@H]2CCOC2)cc1
InChIInChI=1S/C31H39N3O7S/c1-22(2)19-34(42(37,38)28-10-8-26(39-3)9-11-28)20-30(35)29(33-31(36)41-27-14-17-40-21-27)18-23-4-6-24(7-5-23)25-12-15-32-16-13-25/h4-13,15-16,22,27,29-30,35H,14,17-21H2,1-3H3,(H,33,36)/t27-,29-,30+/m0/s1
InChIKeyNDNYFIDAEMXMHA-LOAGWBBBSA-N
XLogP3.89
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.73
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate?
The IUPAC name of [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate (CID 56836947) is [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate.
What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate?
The canonical SMILES for [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(-c3ccncc3)cc2)NC(=O)O[C@H]2CCOC2)cc1.
What is the InChIKey of [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate?
The InChIKey is NDNYFIDAEMXMHA-LOAGWBBBSA-N. The full InChI is InChI=1S/C31H39N3O7S/c1-22(2)19-34(42(37,38)28-10-8-26(39-3)9-11-28)20-30(35)29(33-31(36)41-27-14-17-40-21-27)18-23-4-6-24(7-5-23)25-12-15-32-16-13-25/h4-13,15-16,22,27,29-30,35H,14,17-21H2,1-3H3,(H,33,36)/t27-,29-,30+/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate?
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate has a molecular weight of 597.73 g/mol, XLogP of 3.89, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate is sourced from PubChem (CID 56836947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).