N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3,15-bis(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-pentylnaphthalene-2-carboxamide

C49H66N8O10 — CID 71596378

About N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3,15-bis(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-pentylnaphthalene-2-carboxamide

N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3,15-bis(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-pentylnaphthalene-2-carboxamide (PubChem CID 71596378) has the molecular formula C49H66N8O10 and a molecular weight of 927.11 g/mol. Its IUPAC name is N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3,15-bis(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-pentylnaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3,15-bis(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-pentylnaphthalene-2-carboxamide
• PubChem CID: 71596378
• Molecular Formula: C49H66N8O10
• Molecular Weight: 927.11 g/mol
• Exact Mass: 926.49
• IUPAC Name: N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3,15-bis(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-pentylnaphthalene-2-carboxamide
• SMILES: CCCCCc1ccc2cc(C(=O)N[C@H]3CCCNC(=O)[C@@H]4C[C@H](N)CN4C(=O)[C@H](C(C)O)NC(=O)[C@H](CCc4ccc(O)cc4)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)O)NC3=O)ccc2c1
• InChI: InChI=1S/C49H66N8O10/c1-4-5-6-9-31-12-16-33-25-34(18-17-32(33)24-31)43(61)52-37-10-7-22-51-46(64)40-26-35(50)27-57(40)49(67)42(29(3)59)55-45(63)38(21-15-30-13-19-36(60)20-14-30)53-47(65)39-11-8-23-56(39)48(66)41(28(2)58)54-44(37)62/h12-14,16-20,24-25,28-29,35,37-42,58-60H,4-11,15,21-23,26-27,50H2,1-3H3,(H,51,64)(H,52,61)(H,53,65)(H,54,62)(H,55,63)/t28?,29?,35-,37-,38-,39-,40-,41-,42-/m0/s1
• InChIKey: FTLZRJCZQSGYTI-DMIZWEMGSA-N
• XLogP: 1.05
• TPSA: 272.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.11
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	9
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,26S)-26-amino-3,15-bis(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-pentylnaphthalene-2-carboxamide?

The IUPAC name of N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3,15-bis(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-pentylnaphthalene-2-carboxamide (CID 71596378) is N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3,15-bis(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-pentylnaphthalene-2-carboxamide.

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

The canonical SMILES for N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3,15-bis(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-pentylnaphthalene-2-carboxamide is CCCCCc1ccc2cc(C(=O)N[C@H]3CCCNC(=O)[C@@H]4C[C@H](N)CN4C(=O)[C@H](C(C)O)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,26S)-26-amino-3,15-bis(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-pentylnaphthalene-2-carboxamide?

The InChIKey is FTLZRJCZQSGYTI-DMIZWEMGSA-N. The full InChI is InChI=1S/C49H66N8O10/c1-4-5-6-9-31-12-16-33-25-34(18-17-32(33)24-31)43(61)52-37-10-7-22-51-46(64)40-26-35(50)27-57(40)49(67)42(29(3)59)55-45(63)38(21-15-30-13-19-36(60)20-14-30)53-47(65)39-11-8-23-56(39)48(66)41(28(2)58)54-44(37)62/h12-14,16-20,24-25,28-29,35,37-42,58-60H,4-11,15,21-23,26-27,50H2,1-3H3,(H,51,64)(H,52,61)(H,53,65)(H,54,62)(H,55,63)/t28?,29?,35-,37-,38-,39-,40-,41-,42-/m0/s1.

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

N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3,15-bis(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-pentylnaphthalene-2-carboxamide has a molecular weight of 927.11 g/mol, XLogP of 1.05, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3,15-bis(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-pentylnaphthalene-2-carboxamide is sourced from PubChem (CID 71596378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).