(2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide

C28H34ClN3O2 — CID 70053809

IUPAC(2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@](C#N)(CCCCC(=O)N1CCC[C@@H]1C(=O)NCc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C28H34ClN3O2/c1-21(2)28(20-30,23-11-4-3-5-12-23)16-7-6-15-26(33)32-17-9-14-25(32)27(34)31-19-22-10-8-13-24(29)18-22/h3-5,8,10-13,18,21,25H,6-7,9,14-17,19H2,1-2H3,(H,31,34)/t25-,28+/m1/s1
InChIKeyKXXVUABJEIHAHA-NAKRPHOHSA-N
MW480.05 g/mol
LogP5.63
Rot. Bonds10

About (2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide

(2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide (PubChem CID 70053809) has the molecular formula C28H34ClN3O2 and a molecular weight of 480.05 g/mol. Its IUPAC name is (2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
PubChem CID70053809
Molecular FormulaC28H34ClN3O2
Molecular Weight480.05 g/mol
Exact Mass479.23
IUPAC Name(2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@](C#N)(CCCCC(=O)N1CCC[C@@H]1C(=O)NCc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C28H34ClN3O2/c1-21(2)28(20-30,23-11-4-3-5-12-23)16-7-6-15-26(33)32-17-9-14-25(32)27(34)31-19-22-10-8-13-24(29)18-22/h3-5,8,10-13,18,21,25H,6-7,9,14-17,19H2,1-2H3,(H,31,34)/t25-,28+/m1/s1
InChIKeyKXXVUABJEIHAHA-NAKRPHOHSA-N
XLogP5.63
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.05
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide
CID 70050338
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
CID 70049908
(2R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
CID 70051379
(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide
CID 70051243
(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 70049543
(2S)-N-[(3-chlorophenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
CID 45141361
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
(2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 86763387
(2S)-N-[(2R)-2-cyanopropyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95765004
(2S)-N-[(4-chlorophenyl)methyl]-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 146357876
N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 136521380

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide (CID 70053809) is (2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide is CC(C)[C@@](C#N)(CCCCC(=O)N1CCC[C@@H]1C(=O)NCc1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of (2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide?
The InChIKey is KXXVUABJEIHAHA-NAKRPHOHSA-N. The full InChI is InChI=1S/C28H34ClN3O2/c1-21(2)28(20-30,23-11-4-3-5-12-23)16-7-6-15-26(33)32-17-9-14-25(32)27(34)31-19-22-10-8-13-24(29)18-22/h3-5,8,10-13,18,21,25H,6-7,9,14-17,19H2,1-2H3,(H,31,34)/t25-,28+/m1/s1.
What are the key properties of (2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide?
(2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide has a molecular weight of 480.05 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70053809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).