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

C27H39N3O6S — CID 134815255

IUPACN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[(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)cc1
InChIInChI=1S/C27H39N3O6S/c1-20(2)17-30(37(33,34)24-11-9-23(35-3)10-12-24)18-26(31)25(15-21-7-5-4-6-8-21)29-27(32)16-28-22-13-14-36-19-22/h4-12,20,22,25-26,28,31H,13-19H2,1-3H3,(H,29,32)/t22-,25-,26+/m0/s1
InChIKeyPGTAYNVOWGQTFU-UCGXPXSYSA-N
MW533.69 g/mol
LogP1.81
Rot. Bonds14

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

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[(3S)-oxolan-3-yl]amino]acetamide (PubChem CID 134815255) has the molecular formula C27H39N3O6S and a molecular weight of 533.69 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[(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-[[(3S)-oxolan-3-yl]amino]acetamide
PubChem CID134815255
Molecular FormulaC27H39N3O6S
Molecular Weight533.69 g/mol
Exact Mass533.26
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[(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)cc1
InChIInChI=1S/C27H39N3O6S/c1-20(2)17-30(37(33,34)24-11-9-23(35-3)10-12-24)18-26(31)25(15-21-7-5-4-6-8-21)29-27(32)16-28-22-13-14-36-19-22/h4-12,20,22,25-26,28,31H,13-19H2,1-3H3,(H,29,32)/t22-,25-,26+/m0/s1
InChIKeyPGTAYNVOWGQTFU-UCGXPXSYSA-N
XLogP1.81
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[(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-[[(3S)-oxolan-3-yl]amino]acetamide (CID 134815255) is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[(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-[[(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-[[(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)cc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[(3S)-oxolan-3-yl]amino]acetamide?
The InChIKey is PGTAYNVOWGQTFU-UCGXPXSYSA-N. The full InChI is InChI=1S/C27H39N3O6S/c1-20(2)17-30(37(33,34)24-11-9-23(35-3)10-12-24)18-26(31)25(15-21-7-5-4-6-8-21)29-27(32)16-28-22-13-14-36-19-22/h4-12,20,22,25-26,28,31H,13-19H2,1-3H3,(H,29,32)/t22-,25-,26+/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-[[(3S)-oxolan-3-yl]amino]acetamide?
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[(3S)-oxolan-3-yl]amino]acetamide has a molecular weight of 533.69 g/mol, XLogP of 1.81, 14 rotatable bonds, 3 hydrogen bond donors, and 7 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-[[(3S)-oxolan-3-yl]amino]acetamide is sourced from PubChem (CID 134815255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).