pyridin-4-ylmethyl N-[(2S)-1-[[(3S,7S)-7-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C41H53N5O6S — CID 59280335

About pyridin-4-ylmethyl N-[(2S)-1-[[(3S,7S)-7-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

pyridin-4-ylmethyl N-[(2S)-1-[[(3S,7S)-7-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 59280335) has the molecular formula C41H53N5O6S and a molecular weight of 743.97 g/mol. Its IUPAC name is pyridin-4-ylmethyl N-[(2S)-1-[[(3S,7S)-7-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: pyridin-4-ylmethyl N-[(2S)-1-[[(3S,7S)-7-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 59280335
• Molecular Formula: C41H53N5O6S
• Molecular Weight: 743.97 g/mol
• Exact Mass: 743.37
• IUPAC Name: pyridin-4-ylmethyl N-[(2S)-1-[[(3S,7S)-7-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: CC[C@@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)NC(=O)[C@@H](NC(=O)OCc1ccncc1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H53N5O6S/c1-4-35(16-11-17-36(28-47)46(27-24-30(2)3)53(50,51)37-20-18-34(42)19-21-37)44-40(48)39(45-41(49)52-29-31-22-25-43-26-23-31)38(32-12-7-5-8-13-32)33-14-9-6-10-15-33/h5-10,12-15,18-23,25-26,30,35-36,38-39,47H,4,11,16-17,24,27-29,42H2,1-3H3,(H,44,48)(H,45,49)/t35-,36-,39-/m0/s1
• InChIKey: ZIGXUDNHERZIHV-YFTHYISFSA-N
• XLogP: 6.25
• TPSA: 163.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.97
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl N-[(2S)-1-[[(3S,7S)-7-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of pyridin-4-ylmethyl N-[(2S)-1-[[(3S,7S)-7-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 59280335) is pyridin-4-ylmethyl N-[(2S)-1-[[(3S,7S)-7-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for pyridin-4-ylmethyl N-[(2S)-1-[[(3S,7S)-7-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for pyridin-4-ylmethyl N-[(2S)-1-[[(3S,7S)-7-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is CC[C@@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)NC(=O)[C@@H](NC(=O)OCc1ccncc1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of pyridin-4-ylmethyl N-[(2S)-1-[[(3S,7S)-7-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is ZIGXUDNHERZIHV-YFTHYISFSA-N. The full InChI is InChI=1S/C41H53N5O6S/c1-4-35(16-11-17-36(28-47)46(27-24-30(2)3)53(50,51)37-20-18-34(42)19-21-37)44-40(48)39(45-41(49)52-29-31-22-25-43-26-23-31)38(32-12-7-5-8-13-32)33-14-9-6-10-15-33/h5-10,12-15,18-23,25-26,30,35-36,38-39,47H,4,11,16-17,24,27-29,42H2,1-3H3,(H,44,48)(H,45,49)/t35-,36-,39-/m0/s1.

What are the key properties of pyridin-4-ylmethyl N-[(2S)-1-[[(3S,7S)-7-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

pyridin-4-ylmethyl N-[(2S)-1-[[(3S,7S)-7-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 743.97 g/mol, XLogP of 6.25, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-4-ylmethyl N-[(2S)-1-[[(3S,7S)-7-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 59280335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).