(2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide

C30H31N5O4 — CID 10346757

IUPAC(2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C30H31N5O4/c1-34(18-21-12-6-3-7-13-21)29(38)25(16-20-10-4-2-5-11-20)31-28(37)26-17-22(36)19-35(26)30(39)27-23-14-8-9-15-24(23)32-33-27/h2-15,22,25-26,36H,16-19H2,1H3,(H,31,37)(H,32,33)/t22-,25+,26+/m1/s1
InChIKeyGESFNPXBWQVSPL-RZFJZAQRSA-N
MW525.61 g/mol
LogP2.52
Rot. Bonds8

About (2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 10346757) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide
PubChem CID10346757
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Name(2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C30H31N5O4/c1-34(18-21-12-6-3-7-13-21)29(38)25(16-20-10-4-2-5-11-20)31-28(37)26-17-22(36)19-35(26)30(39)27-23-14-8-9-15-24(23)32-33-27/h2-15,22,25-26,36H,16-19H2,1H3,(H,31,37)(H,32,33)/t22-,25+,26+/m1/s1
InChIKeyGESFNPXBWQVSPL-RZFJZAQRSA-N
XLogP2.52
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 61151942
tert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 10482345
tert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 10347506
N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(4-hydroxy-2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide
CID 20656265
(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(3-oxo-2-azabicyclo[2.2.2]octane-4-carbonyl)pyrrolidine-2-carboxamide
CID 59955397
(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 69040594
(2S,4R)-1-acetyl-N-(2-benzyl-3-phenylpropyl)-4-hydroxypyrrolidine-2-carboxamide
CID 154868693
(2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-3-(6-chloronaphthalen-2-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 10479641
1H-indazol-3-yl-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 69289285
N-[(4-fluorophenyl)methyl]-N-methyl-1H-indazole-3-carboxamide
CID 51162817
2-acetamido-N-benzyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 10736544
N-[(4-bromophenyl)methyl]-N-methyl-1H-indazole-3-carboxamide
CID 43003333

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide (CID 10346757) is (2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide is CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1n[nH]c2ccccc12.
What is the InChIKey of (2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is GESFNPXBWQVSPL-RZFJZAQRSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-34(18-21-12-6-3-7-13-21)29(38)25(16-20-10-4-2-5-11-20)31-28(37)26-17-22(36)19-35(26)30(39)27-23-14-8-9-15-24(23)32-33-27/h2-15,22,25-26,36H,16-19H2,1H3,(H,31,37)(H,32,33)/t22-,25+,26+/m1/s1.
What are the key properties of (2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10346757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).