(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide

C34H38N6O3 — CID 142710719

About (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 142710719) has the molecular formula C34H38N6O3 and a molecular weight of 578.72 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide
• PubChem CID: 142710719
• Molecular Formula: C34H38N6O3
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.30
• IUPAC Name: (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide
• SMILES: CN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc2c1)c1ccccc1
• InChI: InChI=1S/C34H38N6O3/c1-39(2)31(23-8-4-3-5-9-23)34(43)40-19-7-11-30(40)33(42)37-26-16-17-27-24(20-26)21-29(38-27)22-12-14-25(15-13-22)36-32(41)28-10-6-18-35-28/h3-5,8-9,12-17,20-21,28,30-31,35,38H,6-7,10-11,18-19H2,1-2H3,(H,36,41)(H,37,42)/t28-,30-,31+/m0/s1
• InChIKey: HEYNMBHHYAZPER-LHGWWSMPSA-N
• XLogP: 4.76
• TPSA: 109.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide (CID 142710719) is (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide is CN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc2c1)c1ccccc1.

What is the InChIKey of (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide?

The InChIKey is HEYNMBHHYAZPER-LHGWWSMPSA-N. The full InChI is InChI=1S/C34H38N6O3/c1-39(2)31(23-8-4-3-5-9-23)34(43)40-19-7-11-30(40)33(42)37-26-16-17-27-24(20-26)21-29(38-27)22-12-14-25(15-13-22)36-32(41)28-10-6-18-35-28/h3-5,8-9,12-17,20-21,28,30-31,35,38H,6-7,10-11,18-19H2,1-2H3,(H,36,41)(H,37,42)/t28-,30-,31+/m0/s1.

What are the key properties of (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 578.72 g/mol, XLogP of 4.76, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142710719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).