(3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-(2-oxo-1,3-dioxol-4-yl)ethyl]-2-oxopyrrolidine-1-carboxylic acid

C26H30N4O9 — CID 175250635

About (3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-(2-oxo-1,3-dioxol-4-yl)ethyl]-2-oxopyrrolidine-1-carboxylic acid

(3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-(2-oxo-1,3-dioxol-4-yl)ethyl]-2-oxopyrrolidine-1-carboxylic acid (PubChem CID 175250635) has the molecular formula C26H30N4O9 and a molecular weight of 542.55 g/mol. Its IUPAC name is (3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-(2-oxo-1,3-dioxol-4-yl)ethyl]-2-oxopyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-(2-oxo-1,3-dioxol-4-yl)ethyl]-2-oxopyrrolidine-1-carboxylic acid
• PubChem CID: 175250635
• Molecular Formula: C26H30N4O9
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.20
• IUPAC Name: (3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-(2-oxo-1,3-dioxol-4-yl)ethyl]-2-oxopyrrolidine-1-carboxylic acid
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCN(C(=O)O)C3=O)c3coc(=O)o3)cc12
• InChI: InChI=1S/C26H30N4O9/c1-13(2)9-18(29-23(32)19-11-15-16(27-19)5-4-6-20(15)37-3)22(31)28-17(21-12-38-26(36)39-21)10-14-7-8-30(24(14)33)25(34)35/h4-6,11-14,17-18,27H,7-10H2,1-3H3,(H,28,31)(H,29,32)(H,34,35)/t14-,17-,18-/m0/s1
• InChIKey: OKEPCXFDXILALE-WBAXXEDZSA-N
• XLogP: 2.64
• TPSA: 184.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-(2-oxo-1,3-dioxol-4-yl)ethyl]-2-oxopyrrolidine-1-carboxylic acid?

The IUPAC name of (3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-(2-oxo-1,3-dioxol-4-yl)ethyl]-2-oxopyrrolidine-1-carboxylic acid (CID 175250635) is (3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-(2-oxo-1,3-dioxol-4-yl)ethyl]-2-oxopyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-(2-oxo-1,3-dioxol-4-yl)ethyl]-2-oxopyrrolidine-1-carboxylic acid?

The canonical SMILES for (3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-(2-oxo-1,3-dioxol-4-yl)ethyl]-2-oxopyrrolidine-1-carboxylic acid is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCN(C(=O)O)C3=O)c3coc(=O)o3)cc12.

What is the InChIKey of (3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-(2-oxo-1,3-dioxol-4-yl)ethyl]-2-oxopyrrolidine-1-carboxylic acid?

The InChIKey is OKEPCXFDXILALE-WBAXXEDZSA-N. The full InChI is InChI=1S/C26H30N4O9/c1-13(2)9-18(29-23(32)19-11-15-16(27-19)5-4-6-20(15)37-3)22(31)28-17(21-12-38-26(36)39-21)10-14-7-8-30(24(14)33)25(34)35/h4-6,11-14,17-18,27H,7-10H2,1-3H3,(H,28,31)(H,29,32)(H,34,35)/t14-,17-,18-/m0/s1.

What are the key properties of (3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-(2-oxo-1,3-dioxol-4-yl)ethyl]-2-oxopyrrolidine-1-carboxylic acid?

(3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-(2-oxo-1,3-dioxol-4-yl)ethyl]-2-oxopyrrolidine-1-carboxylic acid has a molecular weight of 542.55 g/mol, XLogP of 2.64, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-(2-oxo-1,3-dioxol-4-yl)ethyl]-2-oxopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175250635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).