(2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C33H42IN5O10 — CID 165002399

About (2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

(2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 165002399) has the molecular formula C33H42IN5O10 and a molecular weight of 795.63 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 165002399
• Molecular Formula: C33H42IN5O10
• Molecular Weight: 795.63 g/mol
• Exact Mass: 795.20
• IUPAC Name: (2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: CCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C33H42IN5O10/c1-2-8-24(31(45)46)38-33(49)39-25(32(47)48)11-6-7-18-35-29(43)26(19-20-9-4-3-5-10-20)37-30(44)23(16-17-27(40)41)36-28(42)21-12-14-22(34)15-13-21/h3-5,9-10,12-15,23-26H,2,6-8,11,16-19H2,1H3,(H,35,43)(H,36,42)(H,37,44)(H,40,41)(H,45,46)(H,47,48)(H2,38,39,49)/t23-,24-,25-,26-/m0/s1
• InChIKey: RAZDIJRPBFEHMQ-CQJMVLFOSA-N
• XLogP: 2.27
• TPSA: 240.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.63
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 165002399) is (2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is CCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is RAZDIJRPBFEHMQ-CQJMVLFOSA-N. The full InChI is InChI=1S/C33H42IN5O10/c1-2-8-24(31(45)46)38-33(49)39-25(32(47)48)11-6-7-18-35-29(43)26(19-20-9-4-3-5-10-20)37-30(44)23(16-17-27(40)41)36-28(42)21-12-14-22(34)15-13-21/h3-5,9-10,12-15,23-26H,2,6-8,11,16-19H2,1H3,(H,35,43)(H,36,42)(H,37,44)(H,40,41)(H,45,46)(H,47,48)(H2,38,39,49)/t23-,24-,25-,26-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

(2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 795.63 g/mol, XLogP of 2.27, 21 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 165002399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).