(2S)-2-[[(2R)-6-amino-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid

C32H59N9O7 — CID 167087834

About (2S)-2-[[(2R)-6-amino-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2R)-6-amino-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 167087834) has the molecular formula C32H59N9O7 and a molecular weight of 681.88 g/mol. Its IUPAC name is (2S)-2-[[(2R)-6-amino-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-6-amino-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 167087834
• Molecular Formula: C32H59N9O7
• Molecular Weight: 681.88 g/mol
• Exact Mass: 681.45
• IUPAC Name: (2S)-2-[[(2R)-6-amino-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1C/C=C/C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
• InChI: InChI=1S/C32H59N9O7/c1-20(2)19-26(32(47)48)41-31(46)25(15-7-10-18-35)40-29(44)23-12-4-3-11-21(36)27(42)37-22(13-5-8-16-33)28(43)39-24(30(45)38-23)14-6-9-17-34/h3-4,20-26H,5-19,33-36H2,1-2H3,(H,37,42)(H,38,45)(H,39,43)(H,40,44)(H,41,46)(H,47,48)/b4-3+/t21-,22-,23-,24-,25+,26-/m0/s1
• InChIKey: BAWADPCXSAHIDW-IIPMVRLZSA-N
• XLogP: -1.39
• TPSA: 286.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.88
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-6-amino-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2R)-6-amino-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 167087834) is (2S)-2-[[(2R)-6-amino-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-6-amino-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-6-amino-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1C/C=C/C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-6-amino-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The InChIKey is BAWADPCXSAHIDW-IIPMVRLZSA-N. The full InChI is InChI=1S/C32H59N9O7/c1-20(2)19-26(32(47)48)41-31(46)25(15-7-10-18-35)40-29(44)23-12-4-3-11-21(36)27(42)37-22(13-5-8-16-33)28(43)39-24(30(45)38-23)14-6-9-17-34/h3-4,20-26H,5-19,33-36H2,1-2H3,(H,37,42)(H,38,45)(H,39,43)(H,40,44)(H,41,46)(H,47,48)/b4-3+/t21-,22-,23-,24-,25+,26-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-6-amino-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2R)-6-amino-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 681.88 g/mol, XLogP of -1.39, 19 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-6-amino-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 167087834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).