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]-4-(4-pentoxyphenyl)benzamide

C53H73N9O10 — CID 46183877

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]-4-(4-pentoxyphenyl)benzamide

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]-4-(4-pentoxyphenyl)benzamide (PubChem CID 46183877) has the molecular formula C53H73N9O10 and a molecular weight of 996.22 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]-4-(4-pentoxyphenyl)benzamide.

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]-4-(4-pentoxyphenyl)benzamide
• PubChem CID: 46183877
• Molecular Formula: C53H73N9O10
• Molecular Weight: 996.22 g/mol
• Exact Mass: 995.55
• 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]-4-(4-pentoxyphenyl)benzamide
• SMILES: CCCCCOc1ccc(-c2ccc(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)cc2)cc1
• InChI: InChI=1S/C53H73N9O10/c1-3-4-7-30-72-40-24-20-36(21-25-40)35-16-18-37(19-17-35)47(65)57-41-11-8-28-56-50(68)45-31-38(55)32-62(45)52(70)43(10-5-6-27-54)59-48(66)42(26-15-34-13-22-39(64)23-14-34)58-51(69)44-12-9-29-61(44)53(71)46(33(2)63)60-49(41)67/h13-14,16-25,33,38,41-46,63-64H,3-12,15,26-32,54-55H2,1-2H3,(H,56,68)(H,57,65)(H,58,69)(H,59,66)(H,60,67)/t33?,38?,41-,42-,43-,44-,45-,46-/m0/s1
• InChIKey: CEJACGZRRDQLSE-JZGCQWJSSA-N
• XLogP: 2.15
• TPSA: 287.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.22
LogP ≤ 5	2.15
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]-4-(4-pentoxyphenyl)benzamide?

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]-4-(4-pentoxyphenyl)benzamide (CID 46183877) 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]-4-(4-pentoxyphenyl)benzamide.

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]-4-(4-pentoxyphenyl)benzamide?

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]-4-(4-pentoxyphenyl)benzamide is CCCCCOc1ccc(-c2ccc(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)cc2)cc1.

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]-4-(4-pentoxyphenyl)benzamide?

The InChIKey is CEJACGZRRDQLSE-JZGCQWJSSA-N. The full InChI is InChI=1S/C53H73N9O10/c1-3-4-7-30-72-40-24-20-36(21-25-40)35-16-18-37(19-17-35)47(65)57-41-11-8-28-56-50(68)45-31-38(55)32-62(45)52(70)43(10-5-6-27-54)59-48(66)42(26-15-34-13-22-39(64)23-14-34)58-51(69)44-12-9-29-61(44)53(71)46(33(2)63)60-49(41)67/h13-14,16-25,33,38,41-46,63-64H,3-12,15,26-32,54-55H2,1-2H3,(H,56,68)(H,57,65)(H,58,69)(H,59,66)(H,60,67)/t33?,38?,41-,42-,43-,44-,45-,46-/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]-4-(4-pentoxyphenyl)benzamide?

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]-4-(4-pentoxyphenyl)benzamide has a molecular weight of 996.22 g/mol, XLogP of 2.15, 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]-4-(4-pentoxyphenyl)benzamide is sourced from PubChem (CID 46183877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).