2-[(3R,6S,9S,12S,15S,18R,21S,24R,27R,30S)-24-(4-aminobutyl)-9-(3-aminopropyl)-3,27-dibenzyl-6-butyl-15-[(4-hydroxyphenyl)methyl]-18-(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]-N-propylacetamide

C67H99N13O12 — CID 16732770

About 2-[(3R,6S,9S,12S,15S,18R,21S,24R,27R,30S)-24-(4-aminobutyl)-9-(3-aminopropyl)-3,27-dibenzyl-6-butyl-15-[(4-hydroxyphenyl)methyl]-18-(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]-N-propylacetamide

2-[(3R,6S,9S,12S,15S,18R,21S,24R,27R,30S)-24-(4-aminobutyl)-9-(3-aminopropyl)-3,27-dibenzyl-6-butyl-15-[(4-hydroxyphenyl)methyl]-18-(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]-N-propylacetamide (PubChem CID 16732770) has the molecular formula C67H99N13O12 and a molecular weight of 1278.61 g/mol. Its IUPAC name is 2-[(3R,6S,9S,12S,15S,18R,21S,24R,27R,30S)-24-(4-aminobutyl)-9-(3-aminopropyl)-3,27-dibenzyl-6-butyl-15-[(4-hydroxyphenyl)methyl]-18-(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]-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[(3R,6S,9S,12S,15S,18R,21S,24R,27R,30S)-24-(4-aminobutyl)-9-(3-aminopropyl)-3,27-dibenzyl-6-butyl-15-[(4-hydroxyphenyl)methyl]-18-(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]-N-propylacetamide
• PubChem CID: 16732770
• Molecular Formula: C67H99N13O12
• Molecular Weight: 1278.61 g/mol
• Exact Mass: 1277.75
• IUPAC Name: 2-[(3R,6S,9S,12S,15S,18R,21S,24R,27R,30S)-24-(4-aminobutyl)-9-(3-aminopropyl)-3,27-dibenzyl-6-butyl-15-[(4-hydroxyphenyl)methyl]-18-(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]-N-propylacetamide
• SMILES: CCCC[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)NCCC)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C67H99N13O12/c1-7-9-24-47-60(85)78-54(39-44-22-14-11-15-23-44)67(92)80-35-19-27-55(80)65(90)77-51(37-43-20-12-10-13-21-43)62(87)72-48(25-16-17-32-68)59(84)76-53(40-56(82)70-34-8-2)63(88)74-50(36-41(3)4)61(86)75-52(38-45-28-30-46(81)31-29-45)64(89)79-57(42(5)6)66(91)73-49(26-18-33-69)58(83)71-47/h10-15,20-23,28-31,41-42,47-55,57,81H,7-9,16-19,24-27,32-40,68-69H2,1-6H3,(H,70,82)(H,71,83)(H,72,87)(H,73,91)(H,74,88)(H,75,86)(H,76,84)(H,77,90)(H,78,85)(H,79,89)/t47-,48+,49-,50+,51+,52-,53-,54+,55-,57-/m0/s1
• InChIKey: GNVUPZYPXRGVND-NQDNARMUSA-N
• XLogP: 1.46
• TPSA: 383.58 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.61
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S,9S,12S,15S,18R,21S,24R,27R,30S)-24-(4-aminobutyl)-9-(3-aminopropyl)-3,27-dibenzyl-6-butyl-15-[(4-hydroxyphenyl)methyl]-18-(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]-N-propylacetamide?

The IUPAC name of 2-[(3R,6S,9S,12S,15S,18R,21S,24R,27R,30S)-24-(4-aminobutyl)-9-(3-aminopropyl)-3,27-dibenzyl-6-butyl-15-[(4-hydroxyphenyl)methyl]-18-(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]-N-propylacetamide (CID 16732770) is 2-[(3R,6S,9S,12S,15S,18R,21S,24R,27R,30S)-24-(4-aminobutyl)-9-(3-aminopropyl)-3,27-dibenzyl-6-butyl-15-[(4-hydroxyphenyl)methyl]-18-(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]-N-propylacetamide.

What is the SMILES notation for 2-[(3R,6S,9S,12S,15S,18R,21S,24R,27R,30S)-24-(4-aminobutyl)-9-(3-aminopropyl)-3,27-dibenzyl-6-butyl-15-[(4-hydroxyphenyl)methyl]-18-(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]-N-propylacetamide?

The canonical SMILES for 2-[(3R,6S,9S,12S,15S,18R,21S,24R,27R,30S)-24-(4-aminobutyl)-9-(3-aminopropyl)-3,27-dibenzyl-6-butyl-15-[(4-hydroxyphenyl)methyl]-18-(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]-N-propylacetamide is CCCC[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)NCCC)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of 2-[(3R,6S,9S,12S,15S,18R,21S,24R,27R,30S)-24-(4-aminobutyl)-9-(3-aminopropyl)-3,27-dibenzyl-6-butyl-15-[(4-hydroxyphenyl)methyl]-18-(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]-N-propylacetamide?

The InChIKey is GNVUPZYPXRGVND-NQDNARMUSA-N. The full InChI is InChI=1S/C67H99N13O12/c1-7-9-24-47-60(85)78-54(39-44-22-14-11-15-23-44)67(92)80-35-19-27-55(80)65(90)77-51(37-43-20-12-10-13-21-43)62(87)72-48(25-16-17-32-68)59(84)76-53(40-56(82)70-34-8-2)63(88)74-50(36-41(3)4)61(86)75-52(38-45-28-30-46(81)31-29-45)64(89)79-57(42(5)6)66(91)73-49(26-18-33-69)58(83)71-47/h10-15,20-23,28-31,41-42,47-55,57,81H,7-9,16-19,24-27,32-40,68-69H2,1-6H3,(H,70,82)(H,71,83)(H,72,87)(H,73,91)(H,74,88)(H,75,86)(H,76,84)(H,77,90)(H,78,85)(H,79,89)/t47-,48+,49-,50+,51+,52-,53-,54+,55-,57-/m0/s1.

What are the key properties of 2-[(3R,6S,9S,12S,15S,18R,21S,24R,27R,30S)-24-(4-aminobutyl)-9-(3-aminopropyl)-3,27-dibenzyl-6-butyl-15-[(4-hydroxyphenyl)methyl]-18-(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]-N-propylacetamide?

2-[(3R,6S,9S,12S,15S,18R,21S,24R,27R,30S)-24-(4-aminobutyl)-9-(3-aminopropyl)-3,27-dibenzyl-6-butyl-15-[(4-hydroxyphenyl)methyl]-18-(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]-N-propylacetamide has a molecular weight of 1278.61 g/mol, XLogP of 1.46, 23 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S,9S,12S,15S,18R,21S,24R,27R,30S)-24-(4-aminobutyl)-9-(3-aminopropyl)-3,27-dibenzyl-6-butyl-15-[(4-hydroxyphenyl)methyl]-18-(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]-N-propylacetamide is sourced from PubChem (CID 16732770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).