(2S)-1-[2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide

C35H41N3O6 — CID 45482530

IUPAC(2S)-1-[2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
SMILESCc1cccc(C)c1OCC(=O)NCC(O)(CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C35H41N3O6/c1-23-10-8-11-24(2)32(23)44-21-30(40)36-22-35(43,18-17-25-12-4-3-5-13-25)34(42)38-19-9-16-28(38)33(41)37-31-27-15-7-6-14-26(27)20-29(31)39/h3-8,10-15,28-29,31,39,43H,9,16-22H2,1-2H3,(H,36,40)(H,37,41)/t28-,29+,31-,35?/m0/s1
InChIKeyZJXBBXRIQNGHSQ-ALLIHFDWSA-N
MW599.73 g/mol
LogP2.93
Rot. Bonds11

About (2S)-1-[2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide (PubChem CID 45482530) has the molecular formula C35H41N3O6 and a molecular weight of 599.73 g/mol. Its IUPAC name is (2S)-1-[2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
PubChem CID45482530
Molecular FormulaC35H41N3O6
Molecular Weight599.73 g/mol
Exact Mass599.30
IUPAC Name(2S)-1-[2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
SMILESCc1cccc(C)c1OCC(=O)NCC(O)(CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C35H41N3O6/c1-23-10-8-11-24(2)32(23)44-21-30(40)36-22-35(43,18-17-25-12-4-3-5-13-25)34(42)38-19-9-16-28(38)33(41)37-31-27-15-7-6-14-26(27)20-29(31)39/h3-8,10-15,28-29,31,39,43H,9,16-22H2,1-2H3,(H,36,40)(H,37,41)/t28-,29+,31-,35?/m0/s1
InChIKeyZJXBBXRIQNGHSQ-ALLIHFDWSA-N
XLogP2.93
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.73
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide (CID 45482530) is (2S)-1-[2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide is Cc1cccc(C)c1OCC(=O)NCC(O)(CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of (2S)-1-[2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZJXBBXRIQNGHSQ-ALLIHFDWSA-N. The full InChI is InChI=1S/C35H41N3O6/c1-23-10-8-11-24(2)32(23)44-21-30(40)36-22-35(43,18-17-25-12-4-3-5-13-25)34(42)38-19-9-16-28(38)33(41)37-31-27-15-7-6-14-26(27)20-29(31)39/h3-8,10-15,28-29,31,39,43H,9,16-22H2,1-2H3,(H,36,40)(H,37,41)/t28-,29+,31-,35?/m0/s1.
What are the key properties of (2S)-1-[2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 599.73 g/mol, XLogP of 2.93, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45482530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).