(3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxo-4-(propanoyloxymethoxy)butyl]-2-oxopyrrolidine-1-carboxylic acid

C29H38N4O10 — CID 175250677

About (3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxo-4-(propanoyloxymethoxy)butyl]-2-oxopyrrolidine-1-carboxylic acid

(3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxo-4-(propanoyloxymethoxy)butyl]-2-oxopyrrolidine-1-carboxylic acid (PubChem CID 175250677) has the molecular formula C29H38N4O10 and a molecular weight of 602.64 g/mol. Its IUPAC name is (3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxo-4-(propanoyloxymethoxy)butyl]-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]-3-oxo-4-(propanoyloxymethoxy)butyl]-2-oxopyrrolidine-1-carboxylic acid
• PubChem CID: 175250677
• Molecular Formula: C29H38N4O10
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.26
• IUPAC Name: (3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxo-4-(propanoyloxymethoxy)butyl]-2-oxopyrrolidine-1-carboxylic acid
• SMILES: CCC(=O)OCOCC(=O)[C@H](C[C@@H]1CCN(C(=O)O)C1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1
• InChI: InChI=1S/C29H38N4O10/c1-5-25(35)43-15-42-14-23(34)20(12-17-9-10-33(28(17)38)29(39)40)31-26(36)21(11-16(2)3)32-27(37)22-13-18-19(30-22)7-6-8-24(18)41-4/h6-8,13,16-17,20-21,30H,5,9-12,14-15H2,1-4H3,(H,31,36)(H,32,37)(H,39,40)/t17-,20-,21-/m0/s1
• InChIKey: QJIYECUPGOKDLX-YYWHXJBOSA-N
• XLogP: 2.22
• TPSA: 193.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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]-3-oxo-4-(propanoyloxymethoxy)butyl]-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]-3-oxo-4-(propanoyloxymethoxy)butyl]-2-oxopyrrolidine-1-carboxylic acid (CID 175250677) is (3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxo-4-(propanoyloxymethoxy)butyl]-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]-3-oxo-4-(propanoyloxymethoxy)butyl]-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]-3-oxo-4-(propanoyloxymethoxy)butyl]-2-oxopyrrolidine-1-carboxylic acid is CCC(=O)OCOCC(=O)[C@H](C[C@@H]1CCN(C(=O)O)C1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1.

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

The InChIKey is QJIYECUPGOKDLX-YYWHXJBOSA-N. The full InChI is InChI=1S/C29H38N4O10/c1-5-25(35)43-15-42-14-23(34)20(12-17-9-10-33(28(17)38)29(39)40)31-26(36)21(11-16(2)3)32-27(37)22-13-18-19(30-22)7-6-8-24(18)41-4/h6-8,13,16-17,20-21,30H,5,9-12,14-15H2,1-4H3,(H,31,36)(H,32,37)(H,39,40)/t17-,20-,21-/m0/s1.

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

(3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxo-4-(propanoyloxymethoxy)butyl]-2-oxopyrrolidine-1-carboxylic acid has a molecular weight of 602.64 g/mol, XLogP of 2.22, 15 rotatable bonds, 4 hydrogen bond donors, and 9 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]-3-oxo-4-(propanoyloxymethoxy)butyl]-2-oxopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175250677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).