(2R,4R)-N-[(2S)-1-[(7-chloro-2-methyl-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide

C23H26ClN5O2 — CID 147211936

IUPAC(2R,4R)-N-[(2S)-1-[(7-chloro-2-methyl-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
SMILESCc1nc2c(Cl)cc(CNC(=O)[C@H](C)NC(=O)[C@H]3C[C@H](c4ccccc4)CN3)cc2[nH]1
InChIInChI=1S/C23H26ClN5O2/c1-13(27-23(31)20-10-17(12-25-20)16-6-4-3-5-7-16)22(30)26-11-15-8-18(24)21-19(9-15)28-14(2)29-21/h3-9,13,17,20,25H,10-12H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)/t13-,17-,20+/m0/s1
InChIKeyCFJGPIWKNKAJQS-QKMWGZLOSA-N
MW439.95 g/mol
LogP2.79
Rot. Bonds6

About (2R,4R)-N-[(2S)-1-[(7-chloro-2-methyl-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide

(2R,4R)-N-[(2S)-1-[(7-chloro-2-methyl-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 147211936) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is (2R,4R)-N-[(2S)-1-[(7-chloro-2-methyl-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[(2S)-1-[(7-chloro-2-methyl-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
PubChem CID147211936
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name(2R,4R)-N-[(2S)-1-[(7-chloro-2-methyl-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
SMILESCc1nc2c(Cl)cc(CNC(=O)[C@H](C)NC(=O)[C@H]3C[C@H](c4ccccc4)CN3)cc2[nH]1
InChIInChI=1S/C23H26ClN5O2/c1-13(27-23(31)20-10-17(12-25-20)16-6-4-3-5-7-16)22(30)26-11-15-8-18(24)21-19(9-15)28-14(2)29-21/h3-9,13,17,20,25H,10-12H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)/t13-,17-,20+/m0/s1
InChIKeyCFJGPIWKNKAJQS-QKMWGZLOSA-N
XLogP2.79
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R,4R)-N-[(2S)-1-[(7-chloro-2-methyl-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(2S)-1-[(7-chloro-2-methyl-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-[(2S)-1-[(7-chloro-2-methyl-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide (CID 147211936) is (2R,4R)-N-[(2S)-1-[(7-chloro-2-methyl-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-[(2S)-1-[(7-chloro-2-methyl-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-[(2S)-1-[(7-chloro-2-methyl-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide is Cc1nc2c(Cl)cc(CNC(=O)[C@H](C)NC(=O)[C@H]3C[C@H](c4ccccc4)CN3)cc2[nH]1.
What is the InChIKey of (2R,4R)-N-[(2S)-1-[(7-chloro-2-methyl-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is CFJGPIWKNKAJQS-QKMWGZLOSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-13(27-23(31)20-10-17(12-25-20)16-6-4-3-5-7-16)22(30)26-11-15-8-18(24)21-19(9-15)28-14(2)29-21/h3-9,13,17,20,25H,10-12H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)/t13-,17-,20+/m0/s1.
What are the key properties of (2R,4R)-N-[(2S)-1-[(7-chloro-2-methyl-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
(2R,4R)-N-[(2S)-1-[(7-chloro-2-methyl-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 439.95 g/mol, XLogP of 2.79, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[(2S)-1-[(7-chloro-2-methyl-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 147211936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).