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

C40H43N5O2 — CID 72722491

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

(2S)-1-(2-phenylethyl)-N-[4-[5-[[(2S)-1-(2-phenylethyl)pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 72722491) has the molecular formula C40H43N5O2 and a molecular weight of 625.82 g/mol. Its IUPAC name is (2S)-1-(2-phenylethyl)-N-[4-[5-[[(2S)-1-(2-phenylethyl)pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2-phenylethyl)-N-[4-[5-[[(2S)-1-(2-phenylethyl)pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 72722491
• Molecular Formula: C40H43N5O2
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.34
• IUPAC Name: (2S)-1-(2-phenylethyl)-N-[4-[5-[[(2S)-1-(2-phenylethyl)pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4CCc4ccccc4)ccc3[nH]2)cc1)[C@@H]1CCCN1CCc1ccccc1
• InChI: InChI=1S/C40H43N5O2/c46-39(37-13-7-23-44(37)25-21-29-9-3-1-4-10-29)41-33-17-15-31(16-18-33)36-28-32-27-34(19-20-35(32)43-36)42-40(47)38-14-8-24-45(38)26-22-30-11-5-2-6-12-30/h1-6,9-12,15-20,27-28,37-38,43H,7-8,13-14,21-26H2,(H,41,46)(H,42,47)/t37-,38-/m0/s1
• InChIKey: FPJHQFRJBLHAPF-UWXQCODUSA-N
• XLogP: 7.13
• TPSA: 80.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-1-(2-phenylethyl)-N-[4-[5-[[(2S)-1-(2-phenylethyl)pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide (CID 72722491) is (2S)-1-(2-phenylethyl)-N-[4-[5-[[(2S)-1-(2-phenylethyl)pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-(2-phenylethyl)-N-[4-[5-[[(2S)-1-(2-phenylethyl)pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4CCc4ccccc4)ccc3[nH]2)cc1)[C@@H]1CCCN1CCc1ccccc1.

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

The InChIKey is FPJHQFRJBLHAPF-UWXQCODUSA-N. The full InChI is InChI=1S/C40H43N5O2/c46-39(37-13-7-23-44(37)25-21-29-9-3-1-4-10-29)41-33-17-15-31(16-18-33)36-28-32-27-34(19-20-35(32)43-36)42-40(47)38-14-8-24-45(38)26-22-30-11-5-2-6-12-30/h1-6,9-12,15-20,27-28,37-38,43H,7-8,13-14,21-26H2,(H,41,46)(H,42,47)/t37-,38-/m0/s1.

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

(2S)-1-(2-phenylethyl)-N-[4-[5-[[(2S)-1-(2-phenylethyl)pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 625.82 g/mol, XLogP of 7.13, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-phenylethyl)-N-[4-[5-[[(2S)-1-(2-phenylethyl)pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72722491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).