methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[(3-sulfamoylbenzoyl)amino]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C33H42N4O7S — CID 91374723

About methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[(3-sulfamoylbenzoyl)amino]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[(3-sulfamoylbenzoyl)amino]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 91374723) has the molecular formula C33H42N4O7S and a molecular weight of 638.79 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[(3-sulfamoylbenzoyl)amino]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[(3-sulfamoylbenzoyl)amino]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91374723
• Molecular Formula: C33H42N4O7S
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.28
• IUPAC Name: methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[(3-sulfamoylbenzoyl)amino]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1cccc(S(N)(=O)=O)c1)C(C)(C)C
• InChI: InChI=1S/C33H42N4O7S/c1-33(2,3)29(37-32(41)44-4)31(40)36-27(19-23-14-9-6-10-15-23)28(38)21-25(18-22-12-7-5-8-13-22)35-30(39)24-16-11-17-26(20-24)45(34,42)43/h5-17,20,25,27-29,38H,18-19,21H2,1-4H3,(H,35,39)(H,36,40)(H,37,41)(H2,34,42,43)/t25-,27-,28-,29+/m0/s1
• InChIKey: AWPPZVUMGQPXNI-RDPOUHODSA-N
• XLogP: 2.92
• TPSA: 176.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[(3-sulfamoylbenzoyl)amino]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[(3-sulfamoylbenzoyl)amino]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 91374723) is methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[(3-sulfamoylbenzoyl)amino]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[(3-sulfamoylbenzoyl)amino]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[(3-sulfamoylbenzoyl)amino]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1cccc(S(N)(=O)=O)c1)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[(3-sulfamoylbenzoyl)amino]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AWPPZVUMGQPXNI-RDPOUHODSA-N. The full InChI is InChI=1S/C33H42N4O7S/c1-33(2,3)29(37-32(41)44-4)31(40)36-27(19-23-14-9-6-10-15-23)28(38)21-25(18-22-12-7-5-8-13-22)35-30(39)24-16-11-17-26(20-24)45(34,42)43/h5-17,20,25,27-29,38H,18-19,21H2,1-4H3,(H,35,39)(H,36,40)(H,37,41)(H2,34,42,43)/t25-,27-,28-,29+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[(3-sulfamoylbenzoyl)amino]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[(3-sulfamoylbenzoyl)amino]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 638.79 g/mol, XLogP of 2.92, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[(3-sulfamoylbenzoyl)amino]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91374723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).