(2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide

C31H36N2O6S — CID 118334929

IUPAC(2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide
SMILESCO[C@H](CNS(=O)(=O)c1ccc(C(C)=O)cc1)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1OC
InChIInChI=1S/C31H36N2O6S/c1-21(34)23-13-15-27(16-14-23)40(36,37)32-20-26(38-2)18-25(17-22-9-5-4-6-10-22)31(35)33-30-28-12-8-7-11-24(28)19-29(30)39-3/h4-16,25-26,29-30,32H,17-20H2,1-3H3,(H,33,35)/t25-,26+,29-,30+/m1/s1
InChIKeyZEVAZUDLAGHGLV-ZIMFAVFZSA-N
MW564.70 g/mol
LogP3.86
Rot. Bonds13

About (2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide

(2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide (PubChem CID 118334929) has the molecular formula C31H36N2O6S and a molecular weight of 564.70 g/mol. Its IUPAC name is (2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide.

Molecular Properties

Compound Name(2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide
PubChem CID118334929
Molecular FormulaC31H36N2O6S
Molecular Weight564.70 g/mol
Exact Mass564.23
IUPAC Name(2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide
SMILESCO[C@H](CNS(=O)(=O)c1ccc(C(C)=O)cc1)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1OC
InChIInChI=1S/C31H36N2O6S/c1-21(34)23-13-15-27(16-14-23)40(36,37)32-20-26(38-2)18-25(17-22-9-5-4-6-10-22)31(35)33-30-28-12-8-7-11-24(28)19-29(30)39-3/h4-16,25-26,29-30,32H,17-20H2,1-3H3,(H,33,35)/t25-,26+,29-,30+/m1/s1
InChIKeyZEVAZUDLAGHGLV-ZIMFAVFZSA-N
XLogP3.86
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.70
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The IUPAC name of (2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide (CID 118334929) is (2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide.
What is the SMILES notation for (2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The canonical SMILES for (2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide is CO[C@H](CNS(=O)(=O)c1ccc(C(C)=O)cc1)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1OC.
What is the InChIKey of (2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The InChIKey is ZEVAZUDLAGHGLV-ZIMFAVFZSA-N. The full InChI is InChI=1S/C31H36N2O6S/c1-21(34)23-13-15-27(16-14-23)40(36,37)32-20-26(38-2)18-25(17-22-9-5-4-6-10-22)31(35)33-30-28-12-8-7-11-24(28)19-29(30)39-3/h4-16,25-26,29-30,32H,17-20H2,1-3H3,(H,33,35)/t25-,26+,29-,30+/m1/s1.
What are the key properties of (2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
(2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide has a molecular weight of 564.70 g/mol, XLogP of 3.86, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide is sourced from PubChem (CID 118334929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).