(4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

C26H33N5O4 — CID 166893768

About (4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

(4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 166893768) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is (4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 166893768
• Molecular Formula: C26H33N5O4
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.25
• IUPAC Name: (4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3C[C@H](C(C)(C)C)CC3C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12
• InChI: InChI=1S/C26H33N5O4/c1-26(2,3)16-11-21(24(33)29-17(13-27)10-15-8-9-28-23(15)32)31(14-16)25(34)20-12-18-19(30-20)6-5-7-22(18)35-4/h5-7,12,15-17,21,30H,8-11,14H2,1-4H3,(H,28,32)(H,29,33)/t15-,16+,17-,21?/m0/s1
• InChIKey: AQEOJRUGXBKEJB-VDXVPGQCSA-N
• XLogP: 2.59
• TPSA: 127.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of (4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (CID 166893768) is (4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@H](C(C)(C)C)CC3C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12.

What is the InChIKey of (4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is AQEOJRUGXBKEJB-VDXVPGQCSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-26(2,3)16-11-21(24(33)29-17(13-27)10-15-8-9-28-23(15)32)31(14-16)25(34)20-12-18-19(30-20)6-5-7-22(18)35-4/h5-7,12,15-17,21,30H,8-11,14H2,1-4H3,(H,28,32)(H,29,33)/t15-,16+,17-,21?/m0/s1.

What are the key properties of (4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

(4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 166893768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).