[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-[3-(diaminomethylideneamino)propyl]-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

C56H71N13O9 — CID 10964197

IUPAC[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-[3-(diaminomethylideneamino)propyl]-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](CCCN=C(N)N)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/C56H71N13O9/c57-24-10-9-18-43-49(70)66-45(28-36-20-22-39(23-21-36)77-34-37-14-5-2-6-15-37)51(72)68-47(29-35-12-3-1-4-13-35)54(75)69-33-40(78-56(76)62-27-25-58)31-48(69)53(74)65-44(19-11-26-61-55(59)60)50(71)67-46(52(73)64-43)30-38-32-63-42-17-8-7-16-41(38)42/h1-8,12-17,20-23,32,40,43-48,63H,9-11,18-19,24-31,33-34,57-58H2,(H,62,76)(H,64,73)(H,65,74)(H,66,70)(H,67,71)(H,68,72)(H4,59,60,61)/t40-,43+,44+,45+,46-,47+,48+/m1/s1
InChIKeyOOTSWNLCQIKZHR-MESNBAELSA-N
MW1070.27 g/mol
LogP1.05
Rot. Bonds20

About [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-[3-(diaminomethylideneamino)propyl]-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-[3-(diaminomethylideneamino)propyl]-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 10964197) has the molecular formula C56H71N13O9 and a molecular weight of 1070.27 g/mol. Its IUPAC name is [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-[3-(diaminomethylideneamino)propyl]-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-[3-(diaminomethylideneamino)propyl]-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 CID10964197
Molecular FormulaC56H71N13O9
Molecular Weight1070.27 g/mol
Exact Mass1069.55
IUPAC Name[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-[3-(diaminomethylideneamino)propyl]-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](CCCN=C(N)N)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/C56H71N13O9/c57-24-10-9-18-43-49(70)66-45(28-36-20-22-39(23-21-36)77-34-37-14-5-2-6-15-37)51(72)68-47(29-35-12-3-1-4-13-35)54(75)69-33-40(78-56(76)62-27-25-58)31-48(69)53(74)65-44(19-11-26-61-55(59)60)50(71)67-46(52(73)64-43)30-38-32-63-42-17-8-7-16-41(38)42/h1-8,12-17,20-23,32,40,43-48,63H,9-11,18-19,24-31,33-34,57-58H2,(H,62,76)(H,64,73)(H,65,74)(H,66,70)(H,67,71)(H,68,72)(H4,59,60,61)/t40-,43+,44+,45+,46-,47+,48+/m1/s1
InChIKeyOOTSWNLCQIKZHR-MESNBAELSA-N
XLogP1.05
TPSA345.60 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.27
LogP ≤ 51.05
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-[3-(diaminomethylideneamino)propyl]-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

Related Compounds

Pasireotide
CID 9941444
Pasireotide Pamoate
CID 11982961
Pasireotide Diaspartate
CID 70788982
Tyr-Pro-Gly-Trp-NMeNle-Asp-Phe-NH2
CID 11629355
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 16737292
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]acetyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 16737294
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 16737629
H-Tyr-D-Ala-Gly Phe-Pro-Leu-Trp-O-3,5-Bzl(CF3)2
CID 24768351
H-Tyr-D-Ala-Gly-Phe-Pro-Leu-Trp-NH-Bzl
CID 24768353
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]hexanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 24768357
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-N-methyl-3-phenylpropanamido]hexanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 24768358
H-Glu-Tyr-Trp-Ser-Leu-Ala-Ala-Pro-Gln-Arg-Phe-NH2
CID 101493753

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-[3-(diaminomethylideneamino)propyl]-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-[3-(diaminomethylideneamino)propyl]-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 10964197) is [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-[3-(diaminomethylideneamino)propyl]-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-[3-(diaminomethylideneamino)propyl]-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-[3-(diaminomethylideneamino)propyl]-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](CCCN=C(N)N)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-[3-(diaminomethylideneamino)propyl]-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 OOTSWNLCQIKZHR-MESNBAELSA-N. The full InChI is InChI=1S/C56H71N13O9/c57-24-10-9-18-43-49(70)66-45(28-36-20-22-39(23-21-36)77-34-37-14-5-2-6-15-37)51(72)68-47(29-35-12-3-1-4-13-35)54(75)69-33-40(78-56(76)62-27-25-58)31-48(69)53(74)65-44(19-11-26-61-55(59)60)50(71)67-46(52(73)64-43)30-38-32-63-42-17-8-7-16-41(38)42/h1-8,12-17,20-23,32,40,43-48,63H,9-11,18-19,24-31,33-34,57-58H2,(H,62,76)(H,64,73)(H,65,74)(H,66,70)(H,67,71)(H,68,72)(H4,59,60,61)/t40-,43+,44+,45+,46-,47+,48+/m1/s1.
What are the key properties of [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-[3-(diaminomethylideneamino)propyl]-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-[3-(diaminomethylideneamino)propyl]-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 1070.27 g/mol, XLogP of 1.05, 20 rotatable bonds, 11 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-[3-(diaminomethylideneamino)propyl]-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 10964197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).