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

C37H59N7O7 — CID 164986059

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

(2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-methylphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid (PubChem CID 164986059) has the molecular formula C37H59N7O7 and a molecular weight of 713.92 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-methylphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-methylphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid
• PubChem CID: 164986059
• Molecular Formula: C37H59N7O7
• Molecular Weight: 713.92 g/mol
• Exact Mass: 713.45
• IUPAC Name: (2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-methylphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid
• SMILES: Cc1ccc(C[C@H](NC(=O)[C@@H]2CC=CC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N2)C(=O)C[C@@H](CC(C)C)C(=O)O)cc1
• InChI: InChI=1S/C37H59N7O7/c1-23(2)20-26(37(50)51)22-32(45)31(21-25-16-14-24(3)15-17-25)44-36(49)29-11-5-4-10-27(40)33(46)41-28(12-6-8-18-38)34(47)43-30(35(48)42-29)13-7-9-19-39/h4-5,14-17,23,26-31H,6-13,18-22,38-40H2,1-3H3,(H,41,46)(H,42,48)(H,43,47)(H,44,49)(H,50,51)/t26-,27+,28+,29+,30+,31+/m1/s1
• InChIKey: GEFKUZQFFAYWKN-KLLDHOPQSA-N
• XLogP: 1.12
• TPSA: 248.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.92
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-methylphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid (CID 164986059) is (2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-methylphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid.

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

The canonical SMILES for (2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-methylphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid is Cc1ccc(C[C@H](NC(=O)[C@@H]2CC=CC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N2)C(=O)C[C@@H](CC(C)C)C(=O)O)cc1.

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

The InChIKey is GEFKUZQFFAYWKN-KLLDHOPQSA-N. The full InChI is InChI=1S/C37H59N7O7/c1-23(2)20-26(37(50)51)22-32(45)31(21-25-16-14-24(3)15-17-25)44-36(49)29-11-5-4-10-27(40)33(46)41-28(12-6-8-18-38)34(47)43-30(35(48)42-29)13-7-9-19-39/h4-5,14-17,23,26-31H,6-13,18-22,38-40H2,1-3H3,(H,41,46)(H,42,48)(H,43,47)(H,44,49)(H,50,51)/t26-,27+,28+,29+,30+,31+/m1/s1.

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

(2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-methylphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid has a molecular weight of 713.92 g/mol, XLogP of 1.12, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-(4-methylphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid is sourced from PubChem (CID 164986059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).