N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-hexoxynaphthalene-2-carboxamide

C52H73N9O10 — CID 46185606

About N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-hexoxynaphthalene-2-carboxamide

N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-hexoxynaphthalene-2-carboxamide (PubChem CID 46185606) has the molecular formula C52H73N9O10 and a molecular weight of 984.21 g/mol. Its IUPAC name is N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-hexoxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-hexoxynaphthalene-2-carboxamide
• PubChem CID: 46185606
• Molecular Formula: C52H73N9O10
• Molecular Weight: 984.21 g/mol
• Exact Mass: 983.55
• IUPAC Name: N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-hexoxynaphthalene-2-carboxamide
• SMILES: CCCCCCOc1ccc2cc(C(=O)N[C@H]3CCCNC(=O)[C@@H]4CC(N)CN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CCc4ccc(O)cc4)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)O)NC3=O)ccc2c1
• InChI: InChI=1S/C52H73N9O10/c1-3-4-5-8-27-71-39-22-19-34-28-36(18-17-35(34)29-39)46(64)56-40-12-9-25-55-49(67)44-30-37(54)31-61(44)51(69)42(11-6-7-24-53)58-47(65)41(23-16-33-14-20-38(63)21-15-33)57-50(68)43-13-10-26-60(43)52(70)45(32(2)62)59-48(40)66/h14-15,17-22,28-29,32,37,40-45,62-63H,3-13,16,23-27,30-31,53-54H2,1-2H3,(H,55,67)(H,56,64)(H,57,68)(H,58,65)(H,59,66)/t32?,37?,40-,41-,42-,43-,44-,45-/m0/s1
• InChIKey: ZTHCMALDVMLXIP-BEYFFKAMSA-N
• XLogP: 2.03
• TPSA: 287.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.21
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	9
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 N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-hexoxynaphthalene-2-carboxamide?

The IUPAC name of N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-hexoxynaphthalene-2-carboxamide (CID 46185606) is N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-hexoxynaphthalene-2-carboxamide.

What is the SMILES notation for N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-hexoxynaphthalene-2-carboxamide?

The canonical SMILES for N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-hexoxynaphthalene-2-carboxamide is CCCCCCOc1ccc2cc(C(=O)N[C@H]3CCCNC(=O)[C@@H]4CC(N)CN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CCc4ccc(O)cc4)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)O)NC3=O)ccc2c1.

What is the InChIKey of N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-hexoxynaphthalene-2-carboxamide?

The InChIKey is ZTHCMALDVMLXIP-BEYFFKAMSA-N. The full InChI is InChI=1S/C52H73N9O10/c1-3-4-5-8-27-71-39-22-19-34-28-36(18-17-35(34)29-39)46(64)56-40-12-9-25-55-49(67)44-30-37(54)31-61(44)51(69)42(11-6-7-24-53)58-47(65)41(23-16-33-14-20-38(63)21-15-33)57-50(68)43-13-10-26-60(43)52(70)45(32(2)62)59-48(40)66/h14-15,17-22,28-29,32,37,40-45,62-63H,3-13,16,23-27,30-31,53-54H2,1-2H3,(H,55,67)(H,56,64)(H,57,68)(H,58,65)(H,59,66)/t32?,37?,40-,41-,42-,43-,44-,45-/m0/s1.

What are the key properties of N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-hexoxynaphthalene-2-carboxamide?

N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-hexoxynaphthalene-2-carboxamide has a molecular weight of 984.21 g/mol, XLogP of 2.03, 16 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,15S,18S,24S)-26-amino-3-(4-aminobutyl)-15-(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-hexoxynaphthalene-2-carboxamide is sourced from PubChem (CID 46185606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).