1-[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylic acid

C29H47N5O9 — CID 58605803

About 1-[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylic acid

1-[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylic acid (PubChem CID 58605803) has the molecular formula C29H47N5O9 and a molecular weight of 609.72 g/mol. Its IUPAC name is 1-[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylic acid
• PubChem CID: 58605803
• Molecular Formula: C29H47N5O9
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.34
• IUPAC Name: 1-[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylic acid
• SMILES: CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C29H47N5O9/c1-6-8-20(24(36)26(38)30-15-22(35)33-13-10-19(11-14-33)28(40)41)31-25(37)21-9-7-12-34(21)27(39)23(18(4)5)32-29(42)43-16-17(2)3/h17-21,23H,6-16H2,1-5H3,(H,30,38)(H,31,37)(H,32,42)(H,40,41)/t20?,21-,23-/m0/s1
• InChIKey: NQGUXDNIQKEBEO-ZXNYFWILSA-N
• XLogP: 0.68
• TPSA: 191.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylic acid (CID 58605803) is 1-[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylic acid is CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N1CCC(C(=O)O)CC1.

What is the InChIKey of 1-[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylic acid?

The InChIKey is NQGUXDNIQKEBEO-ZXNYFWILSA-N. The full InChI is InChI=1S/C29H47N5O9/c1-6-8-20(24(36)26(38)30-15-22(35)33-13-10-19(11-14-33)28(40)41)31-25(37)21-9-7-12-34(21)27(39)23(18(4)5)32-29(42)43-16-17(2)3/h17-21,23H,6-16H2,1-5H3,(H,30,38)(H,31,37)(H,32,42)(H,40,41)/t20?,21-,23-/m0/s1.

What are the key properties of 1-[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylic acid?

1-[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 609.72 g/mol, XLogP of 0.68, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58605803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).