1-[[(11S,14R,17R)-8,14-dibenzyl-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]cyclopropane-1-carboxylic acid

C45H45F3N6O8 — CID 70884564

IUPAC1-[[(11S,14R,17R)-8,14-dibenzyl-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C1CCC(=O)NC(Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)NC2(C(=O)O)CC2)Cc2ccc(cc2)N1
InChIInChI=1S/C45H45F3N6O8/c46-45(47,48)31-15-11-29(12-16-31)25-35-40(58)52-34(24-28-9-5-2-6-10-28)41(59)53-36(42(60)54-44(21-22-44)43(61)62)26-30-13-17-32(18-14-30)49-37(55)19-20-38(56)50-33(39(57)51-35)23-27-7-3-1-4-8-27/h1-18,33-36H,19-26H2,(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,59)(H,54,60)(H,61,62)/t33?,34-,35+,36-/m1/s1
InChIKeyCORXPFLGMYYILQ-SPMLJYNBSA-N
MW854.88 g/mol
LogP3.38
Rot. Bonds9

About 1-[[(11S,14R,17R)-8,14-dibenzyl-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[(11S,14R,17R)-8,14-dibenzyl-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 70884564) has the molecular formula C45H45F3N6O8 and a molecular weight of 854.88 g/mol. Its IUPAC name is 1-[[(11S,14R,17R)-8,14-dibenzyl-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(11S,14R,17R)-8,14-dibenzyl-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID70884564
Molecular FormulaC45H45F3N6O8
Molecular Weight854.88 g/mol
Exact Mass854.33
IUPAC Name1-[[(11S,14R,17R)-8,14-dibenzyl-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C1CCC(=O)NC(Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)NC2(C(=O)O)CC2)Cc2ccc(cc2)N1
InChIInChI=1S/C45H45F3N6O8/c46-45(47,48)31-15-11-29(12-16-31)25-35-40(58)52-34(24-28-9-5-2-6-10-28)41(59)53-36(42(60)54-44(21-22-44)43(61)62)26-30-13-17-32(18-14-30)49-37(55)19-20-38(56)50-33(39(57)51-35)23-27-7-3-1-4-8-27/h1-18,33-36H,19-26H2,(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,59)(H,54,60)(H,61,62)/t33?,34-,35+,36-/m1/s1
InChIKeyCORXPFLGMYYILQ-SPMLJYNBSA-N
XLogP3.38
TPSA211.90 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.88
LogP ≤ 53.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[(11S,14R,17R)-8,14-dibenzyl-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(11S,14R,17R)-8,14-dibenzyl-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(11S,14R,17R)-8,14-dibenzyl-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 70884564) is 1-[[(11S,14R,17R)-8,14-dibenzyl-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(11S,14R,17R)-8,14-dibenzyl-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(11S,14R,17R)-8,14-dibenzyl-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]cyclopropane-1-carboxylic acid is O=C1CCC(=O)NC(Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)NC2(C(=O)O)CC2)Cc2ccc(cc2)N1.
What is the InChIKey of 1-[[(11S,14R,17R)-8,14-dibenzyl-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is CORXPFLGMYYILQ-SPMLJYNBSA-N. The full InChI is InChI=1S/C45H45F3N6O8/c46-45(47,48)31-15-11-29(12-16-31)25-35-40(58)52-34(24-28-9-5-2-6-10-28)41(59)53-36(42(60)54-44(21-22-44)43(61)62)26-30-13-17-32(18-14-30)49-37(55)19-20-38(56)50-33(39(57)51-35)23-27-7-3-1-4-8-27/h1-18,33-36H,19-26H2,(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,59)(H,54,60)(H,61,62)/t33?,34-,35+,36-/m1/s1.
What are the key properties of 1-[[(11S,14R,17R)-8,14-dibenzyl-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[(11S,14R,17R)-8,14-dibenzyl-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 854.88 g/mol, XLogP of 3.38, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(11S,14R,17R)-8,14-dibenzyl-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70884564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).