(4S)-4-[[(4R)-4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxopentylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid

C39H64N2O14 — CID 157165055

About (4S)-4-[[(4R)-4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxopentylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid

(4S)-4-[[(4R)-4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxopentylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid (PubChem CID 157165055) has the molecular formula C39H64N2O14 and a molecular weight of 784.94 g/mol. Its IUPAC name is (4S)-4-[[(4R)-4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxopentylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(4R)-4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxopentylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid
• PubChem CID: 157165055
• Molecular Formula: C39H64N2O14
• Molecular Weight: 784.94 g/mol
• Exact Mass: 784.44
• IUPAC Name: (4S)-4-[[(4R)-4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxopentylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid
• SMILES: CCCC(=O)CNC(=O)COCCOCCCC(=O)COCCOCCCC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](CC(=O)C1CCC(CC)CC1)C(=O)O
• InChI: InChI=1S/C39H64N2O14/c1-3-7-31(42)25-40-37(47)27-55-23-21-52-18-5-8-32(43)26-54-22-20-53-19-6-9-34(44)33(15-17-38(48)49)41-36(46)16-14-30(39(50)51)24-35(45)29-12-10-28(4-2)11-13-29/h28-30,33H,3-27H2,1-2H3,(H,40,47)(H,41,46)(H,48,49)(H,50,51)/t28?,29?,30-,33+/m1/s1
• InChIKey: QYLRJIISHHQFOK-TUUAZRAISA-N
• XLogP: 3.24
• TPSA: 238.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.94
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(4R)-4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxopentylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid?

The IUPAC name of (4S)-4-[[(4R)-4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxopentylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid (CID 157165055) is (4S)-4-[[(4R)-4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxopentylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid.

What is the SMILES notation for (4S)-4-[[(4R)-4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxopentylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid?

The canonical SMILES for (4S)-4-[[(4R)-4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxopentylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid is CCCC(=O)CNC(=O)COCCOCCCC(=O)COCCOCCCC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](CC(=O)C1CCC(CC)CC1)C(=O)O.

What is the InChIKey of (4S)-4-[[(4R)-4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxopentylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid?

The InChIKey is QYLRJIISHHQFOK-TUUAZRAISA-N. The full InChI is InChI=1S/C39H64N2O14/c1-3-7-31(42)25-40-37(47)27-55-23-21-52-18-5-8-32(43)26-54-22-20-53-19-6-9-34(44)33(15-17-38(48)49)41-36(46)16-14-30(39(50)51)24-35(45)29-12-10-28(4-2)11-13-29/h28-30,33H,3-27H2,1-2H3,(H,40,47)(H,41,46)(H,48,49)(H,50,51)/t28?,29?,30-,33+/m1/s1.

What are the key properties of (4S)-4-[[(4R)-4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxopentylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid?

(4S)-4-[[(4R)-4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxopentylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid has a molecular weight of 784.94 g/mol, XLogP of 3.24, 35 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(4R)-4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxopentylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid is sourced from PubChem (CID 157165055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).