2-tert-butyl-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylic acid

C57H59Cl2F3N6O6 — CID 129185988

IUPAC2-tert-butyl-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4c(Cl)cccc4Cl)ccc32)CCN1C(=O)O
InChIInChI=1S/C57H59Cl2F3N6O6/c1-55(2,3)51-28-56(22-25-68(51)54(71)72,64-53(70)73-34-47-42-12-6-4-10-40(42)41-11-5-7-13-43(41)47)52(69)63-23-9-24-65-32-45(36-17-19-39(20-18-36)74-57(60,61)62)44-26-35(16-21-50(44)65)29-66-30-38-27-37(66)31-67(38)33-46-48(58)14-8-15-49(46)59/h4-8,10-21,26,32,37-38,47,51H,9,22-25,27-31,33-34H2,1-3H3,(H,63,69)(H,64,70)(H,71,72)
InChIKeyWILNFWOVADWWLP-UHFFFAOYSA-N
MW1052.03 g/mol
LogP11.94
Rot. Bonds14

About 2-tert-butyl-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylic acid

2-tert-butyl-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylic acid (PubChem CID 129185988) has the molecular formula C57H59Cl2F3N6O6 and a molecular weight of 1052.03 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylic acid
PubChem CID129185988
Molecular FormulaC57H59Cl2F3N6O6
Molecular Weight1052.03 g/mol
Exact Mass1050.38
IUPAC Name2-tert-butyl-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4c(Cl)cccc4Cl)ccc32)CCN1C(=O)O
InChIInChI=1S/C57H59Cl2F3N6O6/c1-55(2,3)51-28-56(22-25-68(51)54(71)72,64-53(70)73-34-47-42-12-6-4-10-40(42)41-11-5-7-13-43(41)47)52(69)63-23-9-24-65-32-45(36-17-19-39(20-18-36)74-57(60,61)62)44-26-35(16-21-50(44)65)29-66-30-38-27-37(66)31-67(38)33-46-48(58)14-8-15-49(46)59/h4-8,10-21,26,32,37-38,47,51H,9,22-25,27-31,33-34H2,1-3H3,(H,63,69)(H,64,70)(H,71,72)
InChIKeyWILNFWOVADWWLP-UHFFFAOYSA-N
XLogP11.94
TPSA128.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.03
LogP ≤ 511.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylic acid (CID 129185988) is 2-tert-butyl-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylic acid is CC(C)(C)C1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4c(Cl)cccc4Cl)ccc32)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylic acid?
The InChIKey is WILNFWOVADWWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H59Cl2F3N6O6/c1-55(2,3)51-28-56(22-25-68(51)54(71)72,64-53(70)73-34-47-42-12-6-4-10-40(42)41-11-5-7-13-43(41)47)52(69)63-23-9-24-65-32-45(36-17-19-39(20-18-36)74-57(60,61)62)44-26-35(16-21-50(44)65)29-66-30-38-27-37(66)31-67(38)33-46-48(58)14-8-15-49(46)59/h4-8,10-21,26,32,37-38,47,51H,9,22-25,27-31,33-34H2,1-3H3,(H,63,69)(H,64,70)(H,71,72).
What are the key properties of 2-tert-butyl-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylic acid?
2-tert-butyl-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylic acid has a molecular weight of 1052.03 g/mol, XLogP of 11.94, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylic acid is sourced from PubChem (CID 129185988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).