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

C38H58N6O8 — CID 164947213

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

(2R,5S)-5-[[(2S,5S,8S)-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(cyclopentylmethyl)-6-(4-hydroxyphenyl)-4-oxohexanoic acid (PubChem CID 164947213) has the molecular formula C38H58N6O8 and a molecular weight of 726.92 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S,5S,8S)-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(cyclopentylmethyl)-6-(4-hydroxyphenyl)-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S,5S,8S)-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(cyclopentylmethyl)-6-(4-hydroxyphenyl)-4-oxohexanoic acid
• PubChem CID: 164947213
• Molecular Formula: C38H58N6O8
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.43
• IUPAC Name: (2R,5S)-5-[[(2S,5S,8S)-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(cyclopentylmethyl)-6-(4-hydroxyphenyl)-4-oxohexanoic acid
• SMILES: NCCCC[C@@H]1NC(=O)CCC=CC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C[C@@H](CC2CCCC2)C(=O)O)NC(=O)[C@H](CCCCN)NC1=O
• InChI: InChI=1S/C38H58N6O8/c39-20-8-6-13-29-35(48)42-31(14-7-9-21-40)36(49)43-30(12-2-1-3-15-34(47)41-29)37(50)44-32(23-26-16-18-28(45)19-17-26)33(46)24-27(38(51)52)22-25-10-4-5-11-25/h1-2,16-19,25,27,29-32,45H,3-15,20-24,39-40H2,(H,41,47)(H,42,48)(H,43,49)(H,44,50)(H,51,52)/t27-,29+,30+,31+,32+/m1/s1
• InChIKey: AAYAEEYPWALRBG-UGMRNKNYSA-N
• XLogP: 2.11
• TPSA: 243.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	2.11
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)-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(cyclopentylmethyl)-6-(4-hydroxyphenyl)-4-oxohexanoic acid?

The IUPAC name of (2R,5S)-5-[[(2S,5S,8S)-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(cyclopentylmethyl)-6-(4-hydroxyphenyl)-4-oxohexanoic acid (CID 164947213) is (2R,5S)-5-[[(2S,5S,8S)-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(cyclopentylmethyl)-6-(4-hydroxyphenyl)-4-oxohexanoic acid.

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

The canonical SMILES for (2R,5S)-5-[[(2S,5S,8S)-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(cyclopentylmethyl)-6-(4-hydroxyphenyl)-4-oxohexanoic acid is NCCCC[C@@H]1NC(=O)CCC=CC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C[C@@H](CC2CCCC2)C(=O)O)NC(=O)[C@H](CCCCN)NC1=O.

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

The InChIKey is AAYAEEYPWALRBG-UGMRNKNYSA-N. The full InChI is InChI=1S/C38H58N6O8/c39-20-8-6-13-29-35(48)42-31(14-7-9-21-40)36(49)43-30(12-2-1-3-15-34(47)41-29)37(50)44-32(23-26-16-18-28(45)19-17-26)33(46)24-27(38(51)52)22-25-10-4-5-11-25/h1-2,16-19,25,27,29-32,45H,3-15,20-24,39-40H2,(H,41,47)(H,42,48)(H,43,49)(H,44,50)(H,51,52)/t27-,29+,30+,31+,32+/m1/s1.

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

(2R,5S)-5-[[(2S,5S,8S)-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(cyclopentylmethyl)-6-(4-hydroxyphenyl)-4-oxohexanoic acid has a molecular weight of 726.92 g/mol, XLogP of 2.11, 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)-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(cyclopentylmethyl)-6-(4-hydroxyphenyl)-4-oxohexanoic acid is sourced from PubChem (CID 164947213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).