methyl 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

C36H50N4O6S — CID 25252902

IUPACmethyl 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
SMILESCC[C@@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H50N4O6S/c1-5-30(17-12-18-31(25-41)40(24-23-26(2)3)47(44,45)32-21-19-29(37)20-22-32)38-35(42)34(39-36(43)46-4)33(27-13-8-6-9-14-27)28-15-10-7-11-16-28/h6-11,13-16,19-22,26,30-31,33-34,41H,5,12,17-18,23-25,37H2,1-4H3,(H,38,42)(H,39,43)/t30-,31-,34-/m0/s1
InChIKeyIEUCLNDHOBJBDJ-JHFJJOSTSA-N
MW666.89 g/mol
LogP5.29
Rot. Bonds18

About methyl 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

methyl 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 25252902) has the molecular formula C36H50N4O6S and a molecular weight of 666.89 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID25252902
Molecular FormulaC36H50N4O6S
Molecular Weight666.89 g/mol
Exact Mass666.35
IUPAC Namemethyl 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
SMILESCC[C@@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H50N4O6S/c1-5-30(17-12-18-31(25-41)40(24-23-26(2)3)47(44,45)32-21-19-29(37)20-22-32)38-35(42)34(39-36(43)46-4)33(27-13-8-6-9-14-27)28-15-10-7-11-16-28/h6-11,13-16,19-22,26,30-31,33-34,41H,5,12,17-18,23-25,37H2,1-4H3,(H,38,42)(H,39,43)/t30-,31-,34-/m0/s1
InChIKeyIEUCLNDHOBJBDJ-JHFJJOSTSA-N
XLogP5.29
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.89
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 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 25252902) is methyl 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 methyl 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 methyl 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)OC)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 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 IEUCLNDHOBJBDJ-JHFJJOSTSA-N. The full InChI is InChI=1S/C36H50N4O6S/c1-5-30(17-12-18-31(25-41)40(24-23-26(2)3)47(44,45)32-21-19-29(37)20-22-32)38-35(42)34(39-36(43)46-4)33(27-13-8-6-9-14-27)28-15-10-7-11-16-28/h6-11,13-16,19-22,26,30-31,33-34,41H,5,12,17-18,23-25,37H2,1-4H3,(H,38,42)(H,39,43)/t30-,31-,34-/m0/s1.
What are the key properties of methyl 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?
methyl 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 666.89 g/mol, XLogP of 5.29, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 25252902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).