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

C33H48N4O8S — CID 134815286

IUPACN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N2CCOCC2)[C@H]2CCOC2)cc1
InChIInChI=1S/C33H48N4O8S/c1-25(2)20-37(46(41,42)29-11-9-28(43-3)10-12-29)21-31(38)30(19-26-7-5-4-6-8-26)34-32(39)22-36(27-13-16-45-24-27)23-33(40)35-14-17-44-18-15-35/h4-12,25,27,30-31,38H,13-24H2,1-3H3,(H,34,39)/t27-,30-,31+/m0/s1
InChIKeyPNPQNOSSYMTSQD-FKCXQASGSA-N
MW660.83 g/mol
LogP1.38
Rot. Bonds16

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

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide (PubChem CID 134815286) has the molecular formula C33H48N4O8S and a molecular weight of 660.83 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(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-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide
PubChem CID134815286
Molecular FormulaC33H48N4O8S
Molecular Weight660.83 g/mol
Exact Mass660.32
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N2CCOCC2)[C@H]2CCOC2)cc1
InChIInChI=1S/C33H48N4O8S/c1-25(2)20-37(46(41,42)29-11-9-28(43-3)10-12-29)21-31(38)30(19-26-7-5-4-6-8-26)34-32(39)22-36(27-13-16-45-24-27)23-33(40)35-14-17-44-18-15-35/h4-12,25,27,30-31,38H,13-24H2,1-3H3,(H,34,39)/t27-,30-,31+/m0/s1
InChIKeyPNPQNOSSYMTSQD-FKCXQASGSA-N
XLogP1.38
TPSA137.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.83
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-[(2-morpholin-4-yl-2-oxoethyl)-[(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-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide (CID 134815286) is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(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-[(2-morpholin-4-yl-2-oxoethyl)-[(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-[(2-morpholin-4-yl-2-oxoethyl)-[(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(CC(=O)N2CCOCC2)[C@H]2CCOC2)cc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide?
The InChIKey is PNPQNOSSYMTSQD-FKCXQASGSA-N. The full InChI is InChI=1S/C33H48N4O8S/c1-25(2)20-37(46(41,42)29-11-9-28(43-3)10-12-29)21-31(38)30(19-26-7-5-4-6-8-26)34-32(39)22-36(27-13-16-45-24-27)23-33(40)35-14-17-44-18-15-35/h4-12,25,27,30-31,38H,13-24H2,1-3H3,(H,34,39)/t27-,30-,31+/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-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide?
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide has a molecular weight of 660.83 g/mol, XLogP of 1.38, 16 rotatable bonds, 2 hydrogen bond donors, and 9 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-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide is sourced from PubChem (CID 134815286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).