(2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-cyclohexyl-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

C28H37N5O5 — CID 166840752

About (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-cyclohexyl-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-cyclohexyl-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 166840752) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-cyclohexyl-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-cyclohexyl-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 166840752
• Molecular Formula: C28H37N5O5
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.28
• IUPAC Name: (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-cyclohexyl-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3CC(C4CCCCC4)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(N)=O)cc12
• InChI: InChI=1S/C28H37N5O5/c1-38-24-9-5-8-20-19(24)14-22(31-20)28(37)33-15-18(16-6-3-2-4-7-16)13-23(33)27(36)32-21(25(29)34)12-17-10-11-30-26(17)35/h5,8-9,14,16-18,21,23,31H,2-4,6-7,10-13,15H2,1H3,(H2,29,34)(H,30,35)(H,32,36)/t17-,18?,21-,23-/m0/s1
• InChIKey: CFDXQUBQVWGXFH-FVECLMPASA-N
• XLogP: 2.08
• TPSA: 146.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-cyclohexyl-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-cyclohexyl-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (CID 166840752) is (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-cyclohexyl-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-cyclohexyl-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-cyclohexyl-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is COc1cccc2[nH]c(C(=O)N3CC(C4CCCCC4)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(N)=O)cc12.

What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-cyclohexyl-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is CFDXQUBQVWGXFH-FVECLMPASA-N. The full InChI is InChI=1S/C28H37N5O5/c1-38-24-9-5-8-20-19(24)14-22(31-20)28(37)33-15-18(16-6-3-2-4-7-16)13-23(33)27(36)32-21(25(29)34)12-17-10-11-30-26(17)35/h5,8-9,14,16-18,21,23,31H,2-4,6-7,10-13,15H2,1H3,(H2,29,34)(H,30,35)(H,32,36)/t17-,18?,21-,23-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-cyclohexyl-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-cyclohexyl-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-cyclohexyl-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 166840752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).