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

C56H66N12O9 — CID 11147505

IUPAC[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
SMILESNCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIInChI=1S/C56H66N12O9/c57-22-10-9-17-44-50(69)64-45(25-36-18-20-40(21-19-36)76-33-37-13-5-2-6-14-37)51(70)67-48(26-35-11-3-1-4-12-35)55(74)68-32-41(77-56(75)60-24-23-58)29-49(68)54(73)66-47(28-39-31-59-34-62-39)53(72)65-46(52(71)63-44)27-38-30-61-43-16-8-7-15-42(38)43/h1-8,11-16,18-21,30-31,34,41,44-49,61H,9-10,17,22-29,32-33,57-58H2,(H,59,62)(H,60,75)(H,63,71)(H,64,69)(H,65,72)(H,66,73)(H,67,70)/t41-,44+,45+,46-,47+,48+,49+/m1/s1
InChIKeyMNSYRBDGAPVGIW-BCWGRITKSA-N
MW1051.22 g/mol
LogP1.96
Rot. Bonds18

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

[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate (PubChem CID 11147505) has the molecular formula C56H66N12O9 and a molecular weight of 1051.22 g/mol. Its IUPAC name is [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate.

Molecular Properties

Compound Name[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
PubChem CID11147505
Molecular FormulaC56H66N12O9
Molecular Weight1051.22 g/mol
Exact Mass1050.51
IUPAC Name[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
SMILESNCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIInChI=1S/C56H66N12O9/c57-22-10-9-17-44-50(69)64-45(25-36-18-20-40(21-19-36)76-33-37-13-5-2-6-14-37)51(70)67-48(26-35-11-3-1-4-12-35)55(74)68-32-41(77-56(75)60-24-23-58)29-49(68)54(73)66-47(28-39-31-59-34-62-39)53(72)65-46(52(71)63-44)27-38-30-61-43-16-8-7-15-42(38)43/h1-8,11-16,18-21,30-31,34,41,44-49,61H,9-10,17,22-29,32-33,57-58H2,(H,59,62)(H,60,75)(H,63,71)(H,64,69)(H,65,72)(H,66,73)(H,67,70)/t41-,44+,45+,46-,47+,48+,49+/m1/s1
InChIKeyMNSYRBDGAPVGIW-BCWGRITKSA-N
XLogP1.96
TPSA309.88 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.22
LogP ≤ 51.96
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate?
The IUPAC name of [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate (CID 11147505) is [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate.
What is the SMILES notation for [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate?
The canonical SMILES for [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate is NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O.
What is the InChIKey of [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate?
The InChIKey is MNSYRBDGAPVGIW-BCWGRITKSA-N. The full InChI is InChI=1S/C56H66N12O9/c57-22-10-9-17-44-50(69)64-45(25-36-18-20-40(21-19-36)76-33-37-13-5-2-6-14-37)51(70)67-48(26-35-11-3-1-4-12-35)55(74)68-32-41(77-56(75)60-24-23-58)29-49(68)54(73)66-47(28-39-31-59-34-62-39)53(72)65-46(52(71)63-44)27-38-30-61-43-16-8-7-15-42(38)43/h1-8,11-16,18-21,30-31,34,41,44-49,61H,9-10,17,22-29,32-33,57-58H2,(H,59,62)(H,60,75)(H,63,71)(H,64,69)(H,65,72)(H,66,73)(H,67,70)/t41-,44+,45+,46-,47+,48+,49+/m1/s1.
What are the key properties of [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate?
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate has a molecular weight of 1051.22 g/mol, XLogP of 1.96, 18 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate is sourced from PubChem (CID 11147505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).