[(3R,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(2,3-dihydro-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

C59H69N9O9 — CID 158530718

IUPAC[(3R,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(2,3-dihydro-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
SMILESNCCCC[C@@H]1NC(=O)[C@@H](CC2CNc3ccccc32)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)CC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIInChI=1S/C59H69N9O9/c60-27-13-12-22-48-54(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/h1-11,14-21,23-26,42-43,45,48-51,53,63H,12-13,22,27-37,60-61H2,(H,62,75)(H,64,71)(H,65,70)(H,66,73)(H,67,72)/t42-,43?,45-,48+,49+,50-,51+,53+/m1/s1
InChIKeyHNIGKAYUODPODV-LBNSHSAPSA-N
MW1048.25 g/mol
LogP4.33
Rot. Bonds17

About [(3R,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(2,3-dihydro-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

[(3R,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(2,3-dihydro-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 (PubChem CID 158530718) has the molecular formula C59H69N9O9 and a molecular weight of 1048.25 g/mol. Its IUPAC name is [(3R,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(2,3-dihydro-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.

Molecular Properties

Compound Name[(3R,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(2,3-dihydro-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
PubChem CID158530718
Molecular FormulaC59H69N9O9
Molecular Weight1048.25 g/mol
Exact Mass1047.52
IUPAC Name[(3R,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(2,3-dihydro-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
SMILESNCCCC[C@@H]1NC(=O)[C@@H](CC2CNc3ccccc32)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)CC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIInChI=1S/C59H69N9O9/c60-27-13-12-22-48-54(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/h1-11,14-21,23-26,42-43,45,48-51,53,63H,12-13,22,27-37,60-61H2,(H,62,75)(H,64,71)(H,65,70)(H,66,73)(H,67,72)/t42-,43?,45-,48+,49+,50-,51+,53+/m1/s1
InChIKeyHNIGKAYUODPODV-LBNSHSAPSA-N
XLogP4.33
TPSA265.41 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.25
LogP ≤ 54.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3R,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(2,3-dihydro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(2,3-dihydro-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?
The IUPAC name of [(3R,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(2,3-dihydro-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 (CID 158530718) is [(3R,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(2,3-dihydro-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.
What is the SMILES notation for [(3R,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(2,3-dihydro-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?
The canonical SMILES for [(3R,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(2,3-dihydro-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 is NCCCC[C@@H]1NC(=O)[C@@H](CC2CNc3ccccc32)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)CC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O.
What is the InChIKey of [(3R,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(2,3-dihydro-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?
The InChIKey is HNIGKAYUODPODV-LBNSHSAPSA-N. The full InChI is InChI=1S/C59H69N9O9/c60-27-13-12-22-48-54(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/h1-11,14-21,23-26,42-43,45,48-51,53,63H,12-13,22,27-37,60-61H2,(H,62,75)(H,64,71)(H,65,70)(H,66,73)(H,67,72)/t42-,43?,45-,48+,49+,50-,51+,53+/m1/s1.
What are the key properties of [(3R,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(2,3-dihydro-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?
[(3R,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(2,3-dihydro-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 has a molecular weight of 1048.25 g/mol, XLogP of 4.33, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(2,3-dihydro-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 is sourced from PubChem (CID 158530718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).