tert-butyl 3-[[(3S,6S,12S,15S,18S,21S,30R)-6-(2-aminoethyl)-21-benzyl-22-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-18-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]methyl]indole-1-carboxylate

C69H96N12O15 — CID 177080490

About tert-butyl 3-[[(3S,6S,12S,15S,18S,21S,30R)-6-(2-aminoethyl)-21-benzyl-22-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-18-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]methyl]indole-1-carboxylate

tert-butyl 3-[[(3S,6S,12S,15S,18S,21S,30R)-6-(2-aminoethyl)-21-benzyl-22-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-18-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]methyl]indole-1-carboxylate (PubChem CID 177080490) has the molecular formula C69H96N12O15 and a molecular weight of 1333.60 g/mol. Its IUPAC name is tert-butyl 3-[[(3S,6S,12S,15S,18S,21S,30R)-6-(2-aminoethyl)-21-benzyl-22-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-18-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(3S,6S,12S,15S,18S,21S,30R)-6-(2-aminoethyl)-21-benzyl-22-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-18-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]methyl]indole-1-carboxylate
• PubChem CID: 177080490
• Molecular Formula: C69H96N12O15
• Molecular Weight: 1333.60 g/mol
• Exact Mass: 1332.71
• IUPAC Name: tert-butyl 3-[[(3S,6S,12S,15S,18S,21S,30R)-6-(2-aminoethyl)-21-benzyl-22-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-18-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]methyl]indole-1-carboxylate
• SMILES: CCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](CCN)NC(=O)CNC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC1=O
• InChI: InChI=1S/C69H96N12O15/c1-12-13-15-24-47-60(87)76-50(36-44-41-81(66(93)96-69(8,9)10)52-25-19-18-23-46(44)52)59(86)72-39-56(83)74-48(31-32-70)61(88)78-51(37-58(85)95-68(5,6)7)65(92)80-33-20-26-53(80)63(90)73-38-55(82)71-40-57(84)79(11)54(35-42-21-16-14-17-22-42)64(91)77-49(62(89)75-47)34-43-27-29-45(30-28-43)94-67(2,3)4/h14,16-19,21-23,25,27-30,41,47-51,53-54H,12-13,15,20,24,26,31-40,70H2,1-11H3,(H,71,82)(H,72,86)(H,73,90)(H,74,83)(H,75,89)(H,76,87)(H,77,91)(H,78,88)/t47-,48-,49-,50-,51-,53+,54-/m0/s1
• InChIKey: ZIKCVIKCSAKMAO-GTVNOLSUSA-N
• XLogP: 2.89
• TPSA: 366.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.60
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3S,6S,12S,15S,18S,21S,30R)-6-(2-aminoethyl)-21-benzyl-22-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-18-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(3S,6S,12S,15S,18S,21S,30R)-6-(2-aminoethyl)-21-benzyl-22-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-18-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]methyl]indole-1-carboxylate (CID 177080490) is tert-butyl 3-[[(3S,6S,12S,15S,18S,21S,30R)-6-(2-aminoethyl)-21-benzyl-22-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-18-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]methyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(3S,6S,12S,15S,18S,21S,30R)-6-(2-aminoethyl)-21-benzyl-22-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-18-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(3S,6S,12S,15S,18S,21S,30R)-6-(2-aminoethyl)-21-benzyl-22-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-18-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]methyl]indole-1-carboxylate is CCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](CCN)NC(=O)CNC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC1=O.

What is the InChIKey of tert-butyl 3-[[(3S,6S,12S,15S,18S,21S,30R)-6-(2-aminoethyl)-21-benzyl-22-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-18-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]methyl]indole-1-carboxylate?

The InChIKey is ZIKCVIKCSAKMAO-GTVNOLSUSA-N. The full InChI is InChI=1S/C69H96N12O15/c1-12-13-15-24-47-60(87)76-50(36-44-41-81(66(93)96-69(8,9)10)52-25-19-18-23-46(44)52)59(86)72-39-56(83)74-48(31-32-70)61(88)78-51(37-58(85)95-68(5,6)7)65(92)80-33-20-26-53(80)63(90)73-38-55(82)71-40-57(84)79(11)54(35-42-21-16-14-17-22-42)64(91)77-49(62(89)75-47)34-43-27-29-45(30-28-43)94-67(2,3)4/h14,16-19,21-23,25,27-30,41,47-51,53-54H,12-13,15,20,24,26,31-40,70H2,1-11H3,(H,71,82)(H,72,86)(H,73,90)(H,74,83)(H,75,89)(H,76,87)(H,77,91)(H,78,88)/t47-,48-,49-,50-,51-,53+,54-/m0/s1.

What are the key properties of tert-butyl 3-[[(3S,6S,12S,15S,18S,21S,30R)-6-(2-aminoethyl)-21-benzyl-22-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-18-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]methyl]indole-1-carboxylate?

tert-butyl 3-[[(3S,6S,12S,15S,18S,21S,30R)-6-(2-aminoethyl)-21-benzyl-22-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-18-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]methyl]indole-1-carboxylate has a molecular weight of 1333.60 g/mol, XLogP of 2.89, 15 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(3S,6S,12S,15S,18S,21S,30R)-6-(2-aminoethyl)-21-benzyl-22-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-18-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 177080490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).