(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-cyclopentyl-2-(2-methylpropyl)-4-oxohexanoic acid

C35H61N7O7 — CID 164966992

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-cyclopentyl-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-cyclopentyl-2-(2-methylpropyl)-4-oxohexanoic acid (PubChem CID 164966992) has the molecular formula C35H61N7O7 and a molecular weight of 691.91 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-cyclopentyl-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-cyclopentyl-2-(2-methylpropyl)-4-oxohexanoic acid
• PubChem CID: 164966992
• Molecular Formula: C35H61N7O7
• Molecular Weight: 691.91 g/mol
• Exact Mass: 691.46
• 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-cyclopentyl-2-(2-methylpropyl)-4-oxohexanoic acid
• SMILES: CC(C)C[C@H](CC(=O)[C@H](CC1CCCC1)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/C35H61N7O7/c1-22(2)19-24(35(48)49)21-30(43)29(20-23-11-3-4-12-23)42-34(47)27-14-6-5-13-25(38)31(44)39-26(15-7-9-17-36)32(45)41-28(33(46)40-27)16-8-10-18-37/h5-6,22-29H,3-4,7-21,36-38H2,1-2H3,(H,39,44)(H,40,46)(H,41,45)(H,42,47)(H,48,49)/t24-,25+,26+,27+,28+,29+/m1/s1
• InChIKey: CPQQXEDHJCZGTC-JTXVVRDHSA-N
• XLogP: 1.15
• TPSA: 248.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.91
LogP ≤ 5	1.15
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-cyclopentyl-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-cyclopentyl-2-(2-methylpropyl)-4-oxohexanoic acid (CID 164966992) 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-cyclopentyl-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-cyclopentyl-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-cyclopentyl-2-(2-methylpropyl)-4-oxohexanoic acid is CC(C)C[C@H](CC(=O)[C@H](CC1CCCC1)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,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-6-cyclopentyl-2-(2-methylpropyl)-4-oxohexanoic acid?

The InChIKey is CPQQXEDHJCZGTC-JTXVVRDHSA-N. The full InChI is InChI=1S/C35H61N7O7/c1-22(2)19-24(35(48)49)21-30(43)29(20-23-11-3-4-12-23)42-34(47)27-14-6-5-13-25(38)31(44)39-26(15-7-9-17-36)32(45)41-28(33(46)40-27)16-8-10-18-37/h5-6,22-29H,3-4,7-21,36-38H2,1-2H3,(H,39,44)(H,40,46)(H,41,45)(H,42,47)(H,48,49)/t24-,25+,26+,27+,28+,29+/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-cyclopentyl-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-cyclopentyl-2-(2-methylpropyl)-4-oxohexanoic acid has a molecular weight of 691.91 g/mol, XLogP of 1.15, 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-cyclopentyl-2-(2-methylpropyl)-4-oxohexanoic acid is sourced from PubChem (CID 164966992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).