[(3R)-oxepan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C28H40N2O7S — CID 25023936

IUPAC[(3R)-oxepan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCCCOC2)cc1
InChIInChI=1S/C28H40N2O7S/c1-21(2)18-30(38(33,34)25-14-12-23(35-3)13-15-25)19-27(31)26(17-22-9-5-4-6-10-22)29-28(32)37-24-11-7-8-16-36-20-24/h4-6,9-10,12-15,21,24,26-27,31H,7-8,11,16-20H2,1-3H3,(H,29,32)/t24-,26+,27-/m1/s1
InChIKeyNDYGPGKFUUCKOT-FXVJXKIMSA-N
MW548.70 g/mol
LogP3.61
Rot. Bonds12

About [(3R)-oxepan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

[(3R)-oxepan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 25023936) has the molecular formula C28H40N2O7S and a molecular weight of 548.70 g/mol. Its IUPAC name is [(3R)-oxepan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3R)-oxepan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
PubChem CID25023936
Molecular FormulaC28H40N2O7S
Molecular Weight548.70 g/mol
Exact Mass548.26
IUPAC Name[(3R)-oxepan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCCCOC2)cc1
InChIInChI=1S/C28H40N2O7S/c1-21(2)18-30(38(33,34)25-14-12-23(35-3)13-15-25)19-27(31)26(17-22-9-5-4-6-10-22)29-28(32)37-24-11-7-8-16-36-20-24/h4-6,9-10,12-15,21,24,26-27,31H,7-8,11,16-20H2,1-3H3,(H,29,32)/t24-,26+,27-/m1/s1
InChIKeyNDYGPGKFUUCKOT-FXVJXKIMSA-N
XLogP3.61
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-oxepan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(3R)-oxepan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 25023936) is [(3R)-oxepan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(3R)-oxepan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(3R)-oxepan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCCCOC2)cc1.
What is the InChIKey of [(3R)-oxepan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is NDYGPGKFUUCKOT-FXVJXKIMSA-N. The full InChI is InChI=1S/C28H40N2O7S/c1-21(2)18-30(38(33,34)25-14-12-23(35-3)13-15-25)19-27(31)26(17-22-9-5-4-6-10-22)29-28(32)37-24-11-7-8-16-36-20-24/h4-6,9-10,12-15,21,24,26-27,31H,7-8,11,16-20H2,1-3H3,(H,29,32)/t24-,26+,27-/m1/s1.
What are the key properties of [(3R)-oxepan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
[(3R)-oxepan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 548.70 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oxepan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 25023936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).