N-[2-[2-[[2-[18-(3-amino-3-oxopropyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetyl]amino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide

C90H132N14O19 — CID 177399846

About N-[2-[2-[[2-[18-(3-amino-3-oxopropyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetyl]amino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide

N-[2-[2-[[2-[18-(3-amino-3-oxopropyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetyl]amino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide (PubChem CID 177399846) has the molecular formula C90H132N14O19 and a molecular weight of 1714.12 g/mol. Its IUPAC name is N-[2-[2-[[2-[18-(3-amino-3-oxopropyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetyl]amino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[2-[2-[[2-[18-(3-amino-3-oxopropyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetyl]amino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
• PubChem CID: 177399846
• Molecular Formula: C90H132N14O19
• Molecular Weight: 1714.12 g/mol
• Exact Mass: 1712.98
• IUPAC Name: N-[2-[2-[[2-[18-(3-amino-3-oxopropyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetyl]amino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NC1C(OCCNC(=O)CC2NC(=O)C(Cc3ccccc3)NC(=O)C(Cc3ccccc3)NC(=O)C3CCCN3C(=O)C(Cc3ccccc3)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CCC(N)=O)NC2=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C90H132N14O19/c1-6-7-8-9-10-11-12-13-14-15-16-17-27-38-74(108)102-77-79(111)78(110)72(55-105)123-90(77)122-48-46-93-75(109)54-69-85(117)94-64(43-44-73(92)107)81(113)97-68(52-61-39-41-62(106)42-40-61)86(118)103-76(57(4)5)88(120)95-63(36-28-45-91)80(112)96-65(49-56(2)3)82(114)101-70(53-60-34-25-20-26-35-60)89(121)104-47-29-37-71(104)87(119)100-67(51-59-32-23-19-24-33-59)84(116)98-66(83(115)99-69)50-58-30-21-18-22-31-58/h18-26,30-35,39-42,56-57,63-72,76-79,90,105-106,110-111H,6-17,27-29,36-38,43-55,91H2,1-5H3,(H2,92,107)(H,93,109)(H,94,117)(H,95,120)(H,96,112)(H,97,113)(H,98,116)(H,99,115)(H,100,119)(H,101,114)(H,102,108)(H,103,118)
• InChIKey: VGASLVPFYHPREY-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 508.90 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 39
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1714.12
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-[18-(3-amino-3-oxopropyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetyl]amino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide?

The IUPAC name of N-[2-[2-[[2-[18-(3-amino-3-oxopropyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetyl]amino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide (CID 177399846) is N-[2-[2-[[2-[18-(3-amino-3-oxopropyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetyl]amino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide.

What is the SMILES notation for N-[2-[2-[[2-[18-(3-amino-3-oxopropyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetyl]amino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide?

The canonical SMILES for N-[2-[2-[[2-[18-(3-amino-3-oxopropyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetyl]amino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC1C(OCCNC(=O)CC2NC(=O)C(Cc3ccccc3)NC(=O)C(Cc3ccccc3)NC(=O)C3CCCN3C(=O)C(Cc3ccccc3)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CCC(N)=O)NC2=O)OC(CO)C(O)C1O.

What is the InChIKey of N-[2-[2-[[2-[18-(3-amino-3-oxopropyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetyl]amino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide?

The InChIKey is VGASLVPFYHPREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H132N14O19/c1-6-7-8-9-10-11-12-13-14-15-16-17-27-38-74(108)102-77-79(111)78(110)72(55-105)123-90(77)122-48-46-93-75(109)54-69-85(117)94-64(43-44-73(92)107)81(113)97-68(52-61-39-41-62(106)42-40-61)86(118)103-76(57(4)5)88(120)95-63(36-28-45-91)80(112)96-65(49-56(2)3)82(114)101-70(53-60-34-25-20-26-35-60)89(121)104-47-29-37-71(104)87(119)100-67(51-59-32-23-19-24-33-59)84(116)98-66(83(115)99-69)50-58-30-21-18-22-31-58/h18-26,30-35,39-42,56-57,63-72,76-79,90,105-106,110-111H,6-17,27-29,36-38,43-55,91H2,1-5H3,(H2,92,107)(H,93,109)(H,94,117)(H,95,120)(H,96,112)(H,97,113)(H,98,116)(H,99,115)(H,100,119)(H,101,114)(H,102,108)(H,103,118).

What are the key properties of N-[2-[2-[[2-[18-(3-amino-3-oxopropyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetyl]amino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide?

N-[2-[2-[[2-[18-(3-amino-3-oxopropyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetyl]amino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide has a molecular weight of 1714.12 g/mol, XLogP of 2.67, 39 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[2-[18-(3-amino-3-oxopropyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetyl]amino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide is sourced from PubChem (CID 177399846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).