5-[2-[4-(4-cyanoanilino)-3-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]phenyl]-2-methylpropyl]-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid

C45H33Br4F3N6O7S — CID 162579410

IUPAC5-[2-[4-(4-cyanoanilino)-3-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]phenyl]-2-methylpropyl]-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCC(C)(CC1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2Nc2ccc(C#N)cc2)=C1C(=O)O)c1ccc(Nc2ccc(C#N)cc2)c(NC(=O)c2c(Br)c(Br)c(Br)c(Br)c2S(=O)(=O)O)c1
InChIInChI=1S/C45H33Br4F3N6O7S/c1-44(2,19-24-7-14-29(34(24)43(61)62)41(59)57-33-18-26(45(50,51)52)9-16-31(33)56-28-12-5-23(21-54)6-13-28)25-8-15-30(55-27-10-3-22(20-53)4-11-27)32(17-25)58-42(60)35-36(46)37(47)38(48)39(49)40(35)66(63,64)65/h3-6,8-13,15-18,24,55-56H,7,14,19H2,1-2H3,(H,57,59)(H,58,60)(H,61,62)(H,63,64,65)
InChIKeyGICHGKDHJGZHFQ-UHFFFAOYSA-N
MW1178.47 g/mol
LogP12.58
Rot. Bonds13

About 5-[2-[4-(4-cyanoanilino)-3-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]phenyl]-2-methylpropyl]-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid

5-[2-[4-(4-cyanoanilino)-3-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]phenyl]-2-methylpropyl]-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 162579410) has the molecular formula C45H33Br4F3N6O7S and a molecular weight of 1178.47 g/mol. Its IUPAC name is 5-[2-[4-(4-cyanoanilino)-3-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]phenyl]-2-methylpropyl]-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-(4-cyanoanilino)-3-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]phenyl]-2-methylpropyl]-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID162579410
Molecular FormulaC45H33Br4F3N6O7S
Molecular Weight1178.47 g/mol
Exact Mass1173.88
IUPAC Name5-[2-[4-(4-cyanoanilino)-3-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]phenyl]-2-methylpropyl]-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCC(C)(CC1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2Nc2ccc(C#N)cc2)=C1C(=O)O)c1ccc(Nc2ccc(C#N)cc2)c(NC(=O)c2c(Br)c(Br)c(Br)c(Br)c2S(=O)(=O)O)c1
InChIInChI=1S/C45H33Br4F3N6O7S/c1-44(2,19-24-7-14-29(34(24)43(61)62)41(59)57-33-18-26(45(50,51)52)9-16-31(33)56-28-12-5-23(21-54)6-13-28)25-8-15-30(55-27-10-3-22(20-53)4-11-27)32(17-25)58-42(60)35-36(46)37(47)38(48)39(49)40(35)66(63,64)65/h3-6,8-13,15-18,24,55-56H,7,14,19H2,1-2H3,(H,57,59)(H,58,60)(H,61,62)(H,63,64,65)
InChIKeyGICHGKDHJGZHFQ-UHFFFAOYSA-N
XLogP12.58
TPSA221.51 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.47
LogP ≤ 512.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-cyanoanilino)-3-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]phenyl]-2-methylpropyl]-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 5-[2-[4-(4-cyanoanilino)-3-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]phenyl]-2-methylpropyl]-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid (CID 162579410) is 5-[2-[4-(4-cyanoanilino)-3-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]phenyl]-2-methylpropyl]-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 5-[2-[4-(4-cyanoanilino)-3-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]phenyl]-2-methylpropyl]-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 5-[2-[4-(4-cyanoanilino)-3-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]phenyl]-2-methylpropyl]-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid is CC(C)(CC1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2Nc2ccc(C#N)cc2)=C1C(=O)O)c1ccc(Nc2ccc(C#N)cc2)c(NC(=O)c2c(Br)c(Br)c(Br)c(Br)c2S(=O)(=O)O)c1.
What is the InChIKey of 5-[2-[4-(4-cyanoanilino)-3-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]phenyl]-2-methylpropyl]-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is GICHGKDHJGZHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33Br4F3N6O7S/c1-44(2,19-24-7-14-29(34(24)43(61)62)41(59)57-33-18-26(45(50,51)52)9-16-31(33)56-28-12-5-23(21-54)6-13-28)25-8-15-30(55-27-10-3-22(20-53)4-11-27)32(17-25)58-42(60)35-36(46)37(47)38(48)39(49)40(35)66(63,64)65/h3-6,8-13,15-18,24,55-56H,7,14,19H2,1-2H3,(H,57,59)(H,58,60)(H,61,62)(H,63,64,65).
What are the key properties of 5-[2-[4-(4-cyanoanilino)-3-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]phenyl]-2-methylpropyl]-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
5-[2-[4-(4-cyanoanilino)-3-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]phenyl]-2-methylpropyl]-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 1178.47 g/mol, XLogP of 12.58, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-cyanoanilino)-3-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]phenyl]-2-methylpropyl]-2-[[2-(4-cyanoanilino)-5-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 162579410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).