[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]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] carbamate

C56H63N9O9 — CID 170783725

IUPAC[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]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] carbamate
SMILESNCCCCC1NC(=O)C(CC2CNc3ccccc32)NC(=O)C(c2ccccc2)NC(=O)C2CC(OC(N)=O)CN2C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIInChI=1S/C56H63N9O9/c57-27-13-12-22-44-50(66)61-45(28-36-23-25-40(26-24-36)73-34-37-16-6-2-7-17-37)51(67)63-47(29-35-14-4-1-5-15-35)55(71)65-33-41(74-56(58)72)31-48(65)53(69)64-49(38-18-8-3-9-19-38)54(70)62-46(52(68)60-44)30-39-32-59-43-21-11-10-20-42(39)43/h1-11,14-21,23-26,39,41,44-49,59H,12-13,22,27-34,57H2,(H2,58,72)(H,60,68)(H,61,66)(H,62,70)(H,63,67)(H,64,69)
InChIKeyVYEZXWIVUAKDDJ-UHFFFAOYSA-N
MW1006.17 g/mol
LogP3.65
Rot. Bonds15

About [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]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] carbamate

[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]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] carbamate (PubChem CID 170783725) has the molecular formula C56H63N9O9 and a molecular weight of 1006.17 g/mol. Its IUPAC name is [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]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] carbamate.

Molecular Properties

Compound Name[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]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] carbamate
PubChem CID170783725
Molecular FormulaC56H63N9O9
Molecular Weight1006.17 g/mol
Exact Mass1005.47
IUPAC Name[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]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] carbamate
SMILESNCCCCC1NC(=O)C(CC2CNc3ccccc32)NC(=O)C(c2ccccc2)NC(=O)C2CC(OC(N)=O)CN2C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIInChI=1S/C56H63N9O9/c57-27-13-12-22-44-50(66)61-45(28-36-23-25-40(26-24-36)73-34-37-16-6-2-7-17-37)51(67)63-47(29-35-14-4-1-5-15-35)55(71)65-33-41(74-56(58)72)31-48(65)53(69)64-49(38-18-8-3-9-19-38)54(70)62-46(52(68)60-44)30-39-32-59-43-21-11-10-20-42(39)43/h1-11,14-21,23-26,39,41,44-49,59H,12-13,22,27-34,57H2,(H2,58,72)(H,60,68)(H,61,66)(H,62,70)(H,63,67)(H,64,69)
InChIKeyVYEZXWIVUAKDDJ-UHFFFAOYSA-N
XLogP3.65
TPSA265.41 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.17
LogP ≤ 53.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [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]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] carbamate?
The IUPAC name of [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]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] carbamate (CID 170783725) is [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]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] carbamate.
What is the SMILES notation for [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]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] carbamate?
The canonical SMILES for [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]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] carbamate is NCCCCC1NC(=O)C(CC2CNc3ccccc32)NC(=O)C(c2ccccc2)NC(=O)C2CC(OC(N)=O)CN2C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(OCc3ccccc3)cc2)NC1=O.
What is the InChIKey of [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]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] carbamate?
The InChIKey is VYEZXWIVUAKDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H63N9O9/c57-27-13-12-22-44-50(66)61-45(28-36-23-25-40(26-24-36)73-34-37-16-6-2-7-17-37)51(67)63-47(29-35-14-4-1-5-15-35)55(71)65-33-41(74-56(58)72)31-48(65)53(69)64-49(38-18-8-3-9-19-38)54(70)62-46(52(68)60-44)30-39-32-59-43-21-11-10-20-42(39)43/h1-11,14-21,23-26,39,41,44-49,59H,12-13,22,27-34,57H2,(H2,58,72)(H,60,68)(H,61,66)(H,62,70)(H,63,67)(H,64,69).
What are the key properties of [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]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] carbamate?
[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]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] carbamate has a molecular weight of 1006.17 g/mol, XLogP of 3.65, 15 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] carbamate is sourced from PubChem (CID 170783725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).