methyl N-[(2R)-1-[[(5R)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C34H46N4O6S — CID 71461266

About methyl N-[(2R)-1-[[(5R)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2R)-1-[[(5R)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 71461266) has the molecular formula C34H46N4O6S and a molecular weight of 638.83 g/mol. Its IUPAC name is methyl N-[(2R)-1-[[(5R)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[[(5R)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 71461266
• Molecular Formula: C34H46N4O6S
• Molecular Weight: 638.83 g/mol
• Exact Mass: 638.31
• IUPAC Name: methyl N-[(2R)-1-[[(5R)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)NCCCC[C@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(CN)cc1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H46N4O6S/c1-25(2)23-38(45(42,43)30-19-17-26(22-35)18-20-30)29(24-39)16-10-11-21-36-33(40)32(37-34(41)44-3)31(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-9,12-15,17-20,25,29,31-32,39H,10-11,16,21-24,35H2,1-3H3,(H,36,40)(H,37,41)/t29-,32-/m1/s1
• InChIKey: MIZXPWSGOFJDNM-QLWXXVCSSA-N
• XLogP: 4.00
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.83
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[[(5R)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[[(5R)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 71461266) is methyl N-[(2R)-1-[[(5R)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[[(5R)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[[(5R)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@@H](C(=O)NCCCC[C@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(CN)cc1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2R)-1-[[(5R)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is MIZXPWSGOFJDNM-QLWXXVCSSA-N. The full InChI is InChI=1S/C34H46N4O6S/c1-25(2)23-38(45(42,43)30-19-17-26(22-35)18-20-30)29(24-39)16-10-11-21-36-33(40)32(37-34(41)44-3)31(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-9,12-15,17-20,25,29,31-32,39H,10-11,16,21-24,35H2,1-3H3,(H,36,40)(H,37,41)/t29-,32-/m1/s1.

What are the key properties of methyl N-[(2R)-1-[[(5R)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[(2R)-1-[[(5R)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 638.83 g/mol, XLogP of 4.00, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[[(5R)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 71461266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).