[(3S,6R,9R,15R,18S)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;[(3S,6R,9R,15R,18S)-3-benzyl-9-[4-(methylamino)butyl]-12-[(1-methylindol-3-yl)methyl]-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-[2-(methylamino)ethyl]carbamate

C121H140N18O18 — CID 162100521

About [(3S,6R,9R,15R,18S)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;[(3S,6R,9R,15R,18S)-3-benzyl-9-[4-(methylamino)butyl]-12-[(1-methylindol-3-yl)methyl]-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-[2-(methylamino)ethyl]carbamate

[(3S,6R,9R,15R,18S)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;[(3S,6R,9R,15R,18S)-3-benzyl-9-[4-(methylamino)butyl]-12-[(1-methylindol-3-yl)methyl]-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-[2-(methylamino)ethyl]carbamate (PubChem CID 162100521) has the molecular formula C121H140N18O18 and a molecular weight of 2134.56 g/mol. Its IUPAC name is [(3S,6R,9R,15R,18S)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;[(3S,6R,9R,15R,18S)-3-benzyl-9-[4-(methylamino)butyl]-12-[(1-methylindol-3-yl)methyl]-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [(3S,6R,9R,15R,18S)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;[(3S,6R,9R,15R,18S)-3-benzyl-9-[4-(methylamino)butyl]-12-[(1-methylindol-3-yl)methyl]-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-[2-(methylamino)ethyl]carbamate
• PubChem CID: 162100521
• Molecular Formula: C121H140N18O18
• Molecular Weight: 2134.56 g/mol
• Exact Mass: 2133.06
• IUPAC Name: [(3S,6R,9R,15R,18S)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;[(3S,6R,9R,15R,18S)-3-benzyl-9-[4-(methylamino)butyl]-12-[(1-methylindol-3-yl)methyl]-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-[2-(methylamino)ethyl]carbamate
• SMILES: CNCCCC[C@H]1NC(=O)C(Cc2cn(C)c3ccccc23)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H]2CC(OC(=O)NCCNC)CN2C(=O)[C@@H](Cc2ccccc2)CC(=O)[C@@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O.NCCCC[C@H]1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H]2CC(OC(=O)NCCN)CN2C(=O)[C@@H](Cc2ccccc2)CC(=O)[C@@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
• InChI: InChI=1S/C62H73N9O9.C59H67N9O9/c1-63-30-16-15-24-50-57(73)67-51(34-42-26-28-47(29-27-42)79-40-43-19-9-5-10-20-43)55(72)36-45(33-41-17-7-4-8-18-41)61(77)71-39-48(80-62(78)65-32-31-64-2)37-54(71)59(75)69-56(44-21-11-6-12-22-44)60(76)68-52(58(74)66-50)35-46-38-70(3)53-25-14-13-23-49(46)53;60-27-13-12-22-48-54(70)65-49(31-39-23-25-44(26-24-39)76-37-40-16-6-2-7-17-40)52(69)33-42(30-38-14-4-1-5-15-38)58(74)68-36-45(77-59(75)62-29-28-61)34-51(68)56(72)67-53(41-18-8-3-9-19-41)57(73)66-50(55(71)64-48)32-43-35-63-47-21-11-10-20-46(43)47/h4-14,17-23,25-29,38,45,48,50-52,54,56,63-64H,15-16,24,30-37,39-40H2,1-3H3,(H,65,78)(H,66,74)(H,67,73)(H,68,76)(H,69,75);1-11,14-21,23-26,35,42,45,48-51,53,63H,12-13,22,27-34,36-37,60-61H2,(H,62,75)(H,64,71)(H,65,70)(H,66,73)(H,67,72)/t45-,48?,50+,51+,52?,54-,56+;42-,45?,48+,49+,50?,51-,53+/m00/s1
• InChIKey: ZEUYVIWWQCNGBS-YOHIAAKUSA-N
• XLogP: 9.45
• TPSA: 499.50 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 36
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2134.56
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,6R,9R,15R,18S)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;[(3S,6R,9R,15R,18S)-3-benzyl-9-[4-(methylamino)butyl]-12-[(1-methylindol-3-yl)methyl]-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-[2-(methylamino)ethyl]carbamate?

The IUPAC name of [(3S,6R,9R,15R,18S)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;[(3S,6R,9R,15R,18S)-3-benzyl-9-[4-(methylamino)butyl]-12-[(1-methylindol-3-yl)methyl]-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-[2-(methylamino)ethyl]carbamate (CID 162100521) is [(3S,6R,9R,15R,18S)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;[(3S,6R,9R,15R,18S)-3-benzyl-9-[4-(methylamino)butyl]-12-[(1-methylindol-3-yl)methyl]-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-[2-(methylamino)ethyl]carbamate.

What is the SMILES notation for [(3S,6R,9R,15R,18S)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;[(3S,6R,9R,15R,18S)-3-benzyl-9-[4-(methylamino)butyl]-12-[(1-methylindol-3-yl)methyl]-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-[2-(methylamino)ethyl]carbamate?

The canonical SMILES for [(3S,6R,9R,15R,18S)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;[(3S,6R,9R,15R,18S)-3-benzyl-9-[4-(methylamino)butyl]-12-[(1-methylindol-3-yl)methyl]-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-[2-(methylamino)ethyl]carbamate is CNCCCC[C@H]1NC(=O)C(Cc2cn(C)c3ccccc23)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H]2CC(OC(=O)NCCNC)CN2C(=O)[C@@H](Cc2ccccc2)CC(=O)[C@@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O.NCCCC[C@H]1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H]2CC(OC(=O)NCCN)CN2C(=O)[C@@H](Cc2ccccc2)CC(=O)[C@@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O.

What is the InChIKey of [(3S,6R,9R,15R,18S)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;[(3S,6R,9R,15R,18S)-3-benzyl-9-[4-(methylamino)butyl]-12-[(1-methylindol-3-yl)methyl]-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-[2-(methylamino)ethyl]carbamate?

The InChIKey is ZEUYVIWWQCNGBS-YOHIAAKUSA-N. The full InChI is InChI=1S/C62H73N9O9.C59H67N9O9/c1-63-30-16-15-24-50-57(73)67-51(34-42-26-28-47(29-27-42)79-40-43-19-9-5-10-20-43)55(72)36-45(33-41-17-7-4-8-18-41)61(77)71-39-48(80-62(78)65-32-31-64-2)37-54(71)59(75)69-56(44-21-11-6-12-22-44)60(76)68-52(58(74)66-50)35-46-38-70(3)53-25-14-13-23-49(46)53;60-27-13-12-22-48-54(70)65-49(31-39-23-25-44(26-24-39)76-37-40-16-6-2-7-17-40)52(69)33-42(30-38-14-4-1-5-15-38)58(74)68-36-45(77-59(75)62-29-28-61)34-51(68)56(72)67-53(41-18-8-3-9-19-41)57(73)66-50(55(71)64-48)32-43-35-63-47-21-11-10-20-46(43)47/h4-14,17-23,25-29,38,45,48,50-52,54,56,63-64H,15-16,24,30-37,39-40H2,1-3H3,(H,65,78)(H,66,74)(H,67,73)(H,68,76)(H,69,75);1-11,14-21,23-26,35,42,45,48-51,53,63H,12-13,22,27-34,36-37,60-61H2,(H,62,75)(H,64,71)(H,65,70)(H,66,73)(H,67,72)/t45-,48?,50+,51+,52?,54-,56+;42-,45?,48+,49+,50?,51-,53+/m00/s1.

What are the key properties of [(3S,6R,9R,15R,18S)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;[(3S,6R,9R,15R,18S)-3-benzyl-9-[4-(methylamino)butyl]-12-[(1-methylindol-3-yl)methyl]-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-[2-(methylamino)ethyl]carbamate?

[(3S,6R,9R,15R,18S)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;[(3S,6R,9R,15R,18S)-3-benzyl-9-[4-(methylamino)butyl]-12-[(1-methylindol-3-yl)methyl]-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-[2-(methylamino)ethyl]carbamate has a molecular weight of 2134.56 g/mol, XLogP of 9.45, 36 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R,9R,15R,18S)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;[(3S,6R,9R,15R,18S)-3-benzyl-9-[4-(methylamino)butyl]-12-[(1-methylindol-3-yl)methyl]-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 162100521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).