methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamate

C34H46N4O7S — CID 67531756

About methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 67531756) has the molecular formula C34H46N4O7S and a molecular weight of 654.83 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 67531756
• Molecular Formula: C34H46N4O7S
• Molecular Weight: 654.83 g/mol
• Exact Mass: 654.31
• IUPAC Name: methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](Cc1ccccc1-c1ccc(OC)cc1)C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C34H46N4O7S/c1-24(2)22-38(46(42,43)30-18-14-27(35)15-19-30)28(23-39)10-7-8-20-36-33(40)32(37-34(41)45-4)21-26-9-5-6-11-31(26)25-12-16-29(44-3)17-13-25/h5-6,9,11-19,24,28,32,39H,7-8,10,20-23,35H2,1-4H3,(H,36,40)(H,37,41)/t28?,32-/m0/s1
• InChIKey: XBWHEMLSXDNCJI-YYMSGCCCSA-N
• XLogP: 4.21
• TPSA: 160.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.83
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamate (CID 67531756) is methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](Cc1ccccc1-c1ccc(OC)cc1)C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is XBWHEMLSXDNCJI-YYMSGCCCSA-N. The full InChI is InChI=1S/C34H46N4O7S/c1-24(2)22-38(46(42,43)30-18-14-27(35)15-19-30)28(23-39)10-7-8-20-36-33(40)32(37-34(41)45-4)21-26-9-5-6-11-31(26)25-12-16-29(44-3)17-13-25/h5-6,9,11-19,24,28,32,39H,7-8,10,20-23,35H2,1-4H3,(H,36,40)(H,37,41)/t28?,32-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 654.83 g/mol, XLogP of 4.21, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67531756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).