N-[(3S,6S,9S,15S,18S,24S)-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-heptoxynaphthalene-2-carboxamide

C53H74N8O10 — CID 57404284

About N-[(3S,6S,9S,15S,18S,24S)-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-heptoxynaphthalene-2-carboxamide

N-[(3S,6S,9S,15S,18S,24S)-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-heptoxynaphthalene-2-carboxamide (PubChem CID 57404284) has the molecular formula C53H74N8O10 and a molecular weight of 983.22 g/mol. Its IUPAC name is N-[(3S,6S,9S,15S,18S,24S)-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-heptoxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,15S,18S,24S)-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-heptoxynaphthalene-2-carboxamide
• PubChem CID: 57404284
• Molecular Formula: C53H74N8O10
• Molecular Weight: 983.22 g/mol
• Exact Mass: 982.55
• IUPAC Name: N-[(3S,6S,9S,15S,18S,24S)-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-heptoxynaphthalene-2-carboxamide
• SMILES: CCCCCCCOc1ccc2cc(C(=O)N[C@H]3CCCNC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CCc4ccc(O)cc4)NC(=O)[C@@H]4CCCN4C(=O)[C@H]([C@@H](C)O)NC3=O)ccc2c1
• InChI: InChI=1S/C53H74N8O10/c1-3-4-5-6-9-31-71-40-25-22-36-32-38(21-20-37(36)33-40)47(64)56-41-14-10-28-55-50(67)44-15-11-29-60(44)52(69)43(13-7-8-27-54)58-48(65)42(26-19-35-17-23-39(63)24-18-35)57-51(68)45-16-12-30-61(45)53(70)46(34(2)62)59-49(41)66/h17-18,20-25,32-34,41-46,62-63H,3-16,19,26-31,54H2,1-2H3,(H,55,67)(H,56,64)(H,57,68)(H,58,65)(H,59,66)/t34-,41+,42+,43+,44+,45+,46+/m1/s1
• InChIKey: GDNLTGBDHQZDFI-CHAGIDMDSA-N
• XLogP: 3.48
• TPSA: 261.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.22
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,15S,18S,24S)-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-heptoxynaphthalene-2-carboxamide?

The IUPAC name of N-[(3S,6S,9S,15S,18S,24S)-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-heptoxynaphthalene-2-carboxamide (CID 57404284) is N-[(3S,6S,9S,15S,18S,24S)-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-heptoxynaphthalene-2-carboxamide.

What is the SMILES notation for N-[(3S,6S,9S,15S,18S,24S)-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-heptoxynaphthalene-2-carboxamide?

The canonical SMILES for N-[(3S,6S,9S,15S,18S,24S)-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-heptoxynaphthalene-2-carboxamide is CCCCCCCOc1ccc2cc(C(=O)N[C@H]3CCCNC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CCc4ccc(O)cc4)NC(=O)[C@@H]4CCCN4C(=O)[C@H]([C@@H](C)O)NC3=O)ccc2c1.

What is the InChIKey of N-[(3S,6S,9S,15S,18S,24S)-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-heptoxynaphthalene-2-carboxamide?

The InChIKey is GDNLTGBDHQZDFI-CHAGIDMDSA-N. The full InChI is InChI=1S/C53H74N8O10/c1-3-4-5-6-9-31-71-40-25-22-36-32-38(21-20-37(36)33-40)47(64)56-41-14-10-28-55-50(67)44-15-11-29-60(44)52(69)43(13-7-8-27-54)58-48(65)42(26-19-35-17-23-39(63)24-18-35)57-51(68)45-16-12-30-61(45)53(70)46(34(2)62)59-49(41)66/h17-18,20-25,32-34,41-46,62-63H,3-16,19,26-31,54H2,1-2H3,(H,55,67)(H,56,64)(H,57,68)(H,58,65)(H,59,66)/t34-,41+,42+,43+,44+,45+,46+/m1/s1.

What are the key properties of N-[(3S,6S,9S,15S,18S,24S)-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-heptoxynaphthalene-2-carboxamide?

N-[(3S,6S,9S,15S,18S,24S)-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-heptoxynaphthalene-2-carboxamide has a molecular weight of 983.22 g/mol, XLogP of 3.48, 17 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,15S,18S,24S)-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-heptoxynaphthalene-2-carboxamide is sourced from PubChem (CID 57404284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).