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

C36H57N7O8 — CID 165105619

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

(2R,5S)-5-[[(2S,5S,8R,13R)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid (PubChem CID 165105619) has the molecular formula C36H57N7O8 and a molecular weight of 715.89 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S,5S,8R,13R)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S,5S,8R,13R)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid
• PubChem CID: 165105619
• Molecular Formula: C36H57N7O8
• Molecular Weight: 715.89 g/mol
• Exact Mass: 715.43
• IUPAC Name: (2R,5S)-5-[[(2S,5S,8R,13R)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid
• SMILES: CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CC=CC[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
• InChI: InChI=1S/C36H57N7O8/c1-22(2)19-24(36(50)51)21-31(45)30(20-23-13-15-25(44)16-14-23)43-35(49)28-10-4-3-9-26(39)32(46)40-27(11-5-7-17-37)33(47)42-29(34(48)41-28)12-6-8-18-38/h3-4,13-16,22,24,26-30,44H,5-12,17-21,37-39H2,1-2H3,(H,40,46)(H,41,48)(H,42,47)(H,43,49)(H,50,51)/t24-,26-,27+,28-,29+,30+/m1/s1
• InChIKey: ZBMQCIYAZKLLSN-POISCSKDSA-N
• XLogP: 0.52
• TPSA: 269.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.89
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	9
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 (2R,5S)-5-[[(2S,5S,8R,13R)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid?

The IUPAC name of (2R,5S)-5-[[(2S,5S,8R,13R)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid (CID 165105619) is (2R,5S)-5-[[(2S,5S,8R,13R)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid.

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

The canonical SMILES for (2R,5S)-5-[[(2S,5S,8R,13R)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid is CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CC=CC[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 (2R,5S)-5-[[(2S,5S,8R,13R)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid?

The InChIKey is ZBMQCIYAZKLLSN-POISCSKDSA-N. The full InChI is InChI=1S/C36H57N7O8/c1-22(2)19-24(36(50)51)21-31(45)30(20-23-13-15-25(44)16-14-23)43-35(49)28-10-4-3-9-26(39)32(46)40-27(11-5-7-17-37)33(47)42-29(34(48)41-28)12-6-8-18-38/h3-4,13-16,22,24,26-30,44H,5-12,17-21,37-39H2,1-2H3,(H,40,46)(H,41,48)(H,42,47)(H,43,49)(H,50,51)/t24-,26-,27+,28-,29+,30+/m1/s1.

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

(2R,5S)-5-[[(2S,5S,8R,13R)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid has a molecular weight of 715.89 g/mol, XLogP of 0.52, 18 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2S,5S,8R,13R)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid is sourced from PubChem (CID 165105619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).