4-(2-aminoethyl)benzene-1,2-diol;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]hept-5-enamide

C38H55N3O7 — CID 11411263

About 4-(2-aminoethyl)benzene-1,2-diol;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]hept-5-enamide

4-(2-aminoethyl)benzene-1,2-diol;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]hept-5-enamide (PubChem CID 11411263) has the molecular formula C38H55N3O7 and a molecular weight of 665.87 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzene-1,2-diol;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]hept-5-enamide.

Molecular Properties

• Compound Name: 4-(2-aminoethyl)benzene-1,2-diol;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]hept-5-enamide
• PubChem CID: 11411263
• Molecular Formula: C38H55N3O7
• Molecular Weight: 665.87 g/mol
• Exact Mass: 665.40
• IUPAC Name: 4-(2-aminoethyl)benzene-1,2-diol;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]hept-5-enamide
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)NCCc2c[nH]c3ccc(O)cc23)[C@@H](O)C[C@H]1O.NCCc1ccc(O)c(O)c1
• InChI: InChI=1S/C30H44N2O5.C8H11NO2/c1-2-3-6-9-22(33)12-14-25-24(28(35)19-29(25)36)10-7-4-5-8-11-30(37)31-17-16-21-20-32-27-15-13-23(34)18-26(21)27;9-4-3-6-1-2-7(10)8(11)5-6/h4,7,12-15,18,20,22,24-25,28-29,32-36H,2-3,5-6,8-11,16-17,19H2,1H3,(H,31,37);1-2,5,10-11H,3-4,9H2/b7-4-,14-12+;/t22-,24+,25+,28-,29+;/m0./s1
• InChIKey: MEDXXNXSWXTZBH-GXMFRXPNSA-N
• XLogP: 5.10
• TPSA: 192.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.87
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]hept-5-enamide?

The IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]hept-5-enamide (CID 11411263) is 4-(2-aminoethyl)benzene-1,2-diol;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]hept-5-enamide.

What is the SMILES notation for 4-(2-aminoethyl)benzene-1,2-diol;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]hept-5-enamide?

The canonical SMILES for 4-(2-aminoethyl)benzene-1,2-diol;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]hept-5-enamide is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)NCCc2c[nH]c3ccc(O)cc23)[C@@H](O)C[C@H]1O.NCCc1ccc(O)c(O)c1.

What is the InChIKey of 4-(2-aminoethyl)benzene-1,2-diol;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]hept-5-enamide?

The InChIKey is MEDXXNXSWXTZBH-GXMFRXPNSA-N. The full InChI is InChI=1S/C30H44N2O5.C8H11NO2/c1-2-3-6-9-22(33)12-14-25-24(28(35)19-29(25)36)10-7-4-5-8-11-30(37)31-17-16-21-20-32-27-15-13-23(34)18-26(21)27;9-4-3-6-1-2-7(10)8(11)5-6/h4,7,12-15,18,20,22,24-25,28-29,32-36H,2-3,5-6,8-11,16-17,19H2,1H3,(H,31,37);1-2,5,10-11H,3-4,9H2/b7-4-,14-12+;/t22-,24+,25+,28-,29+;/m0./s1.

What are the key properties of 4-(2-aminoethyl)benzene-1,2-diol;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]hept-5-enamide?

4-(2-aminoethyl)benzene-1,2-diol;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]hept-5-enamide has a molecular weight of 665.87 g/mol, XLogP of 5.10, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethyl)benzene-1,2-diol;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]hept-5-enamide is sourced from PubChem (CID 11411263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).