(2R,3S)-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1,3-dicarboxylic acid

C30H35N5O6 — CID 174223659

About (2R,3S)-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1,3-dicarboxylic acid

(2R,3S)-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1,3-dicarboxylic acid (PubChem CID 174223659) has the molecular formula C30H35N5O6 and a molecular weight of 561.64 g/mol. Its IUPAC name is (2R,3S)-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1,3-dicarboxylic acid
• PubChem CID: 174223659
• Molecular Formula: C30H35N5O6
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.26
• IUPAC Name: (2R,3S)-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1,3-dicarboxylic acid
• SMILES: Cc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(cnn4C)c3)N(C(=O)[C@H]3[C@@H](C(=O)O)CCCN3C(=O)O)C2)cc1
• InChI: InChI=1S/C30H35N5O6/c1-18-5-7-19(8-6-18)12-21-14-25(27(36)31-15-20-9-10-24-22(13-20)16-32-33(24)2)35(17-21)28(37)26-23(29(38)39)4-3-11-34(26)30(40)41/h5-10,13,16,21,23,25-26H,3-4,11-12,14-15,17H2,1-2H3,(H,31,36)(H,38,39)(H,40,41)/t21-,23+,25+,26-/m1/s1
• InChIKey: HCFJCMSTWWXGCI-PLKPRKFZSA-N
• XLogP: 2.80
• TPSA: 145.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1,3-dicarboxylic acid?

The IUPAC name of (2R,3S)-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1,3-dicarboxylic acid (CID 174223659) is (2R,3S)-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1,3-dicarboxylic acid.

What is the SMILES notation for (2R,3S)-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1,3-dicarboxylic acid?

The canonical SMILES for (2R,3S)-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1,3-dicarboxylic acid is Cc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(cnn4C)c3)N(C(=O)[C@H]3[C@@H](C(=O)O)CCCN3C(=O)O)C2)cc1.

What is the InChIKey of (2R,3S)-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1,3-dicarboxylic acid?

The InChIKey is HCFJCMSTWWXGCI-PLKPRKFZSA-N. The full InChI is InChI=1S/C30H35N5O6/c1-18-5-7-19(8-6-18)12-21-14-25(27(36)31-15-20-9-10-24-22(13-20)16-32-33(24)2)35(17-21)28(37)26-23(29(38)39)4-3-11-34(26)30(40)41/h5-10,13,16,21,23,25-26H,3-4,11-12,14-15,17H2,1-2H3,(H,31,36)(H,38,39)(H,40,41)/t21-,23+,25+,26-/m1/s1.

What are the key properties of (2R,3S)-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1,3-dicarboxylic acid?

(2R,3S)-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1,3-dicarboxylic acid has a molecular weight of 561.64 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 174223659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).