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

C28H41N3O8S2 — CID 134815239

IUPACN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN([C@H]2CCOC2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H41N3O8S2/c1-21(2)17-30(41(36,37)25-12-10-24(38-3)11-13-25)18-27(32)26(16-22-8-6-5-7-9-22)29-28(33)19-31(40(4,34)35)23-14-15-39-20-23/h5-13,21,23,26-27,32H,14-20H2,1-4H3,(H,29,33)/t23-,26-,27+/m0/s1
InChIKeyZFLFCWLBRWLIKP-MSLLRLGPSA-N
MW611.78 g/mol
LogP1.48
Rot. Bonds15

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

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide (PubChem CID 134815239) has the molecular formula C28H41N3O8S2 and a molecular weight of 611.78 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide
PubChem CID134815239
Molecular FormulaC28H41N3O8S2
Molecular Weight611.78 g/mol
Exact Mass611.23
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN([C@H]2CCOC2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H41N3O8S2/c1-21(2)17-30(41(36,37)25-12-10-24(38-3)11-13-25)18-27(32)26(16-22-8-6-5-7-9-22)29-28(33)19-31(40(4,34)35)23-14-15-39-20-23/h5-13,21,23,26-27,32H,14-20H2,1-4H3,(H,29,33)/t23-,26-,27+/m0/s1
InChIKeyZFLFCWLBRWLIKP-MSLLRLGPSA-N
XLogP1.48
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.78
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide (CID 134815239) is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN([C@H]2CCOC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide?
The InChIKey is ZFLFCWLBRWLIKP-MSLLRLGPSA-N. The full InChI is InChI=1S/C28H41N3O8S2/c1-21(2)17-30(41(36,37)25-12-10-24(38-3)11-13-25)18-27(32)26(16-22-8-6-5-7-9-22)29-28(33)19-31(40(4,34)35)23-14-15-39-20-23/h5-13,21,23,26-27,32H,14-20H2,1-4H3,(H,29,33)/t23-,26-,27+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide?
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide has a molecular weight of 611.78 g/mol, XLogP of 1.48, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide is sourced from PubChem (CID 134815239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).