(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid

C39H30BrN5O5 — CID 70033848

IUPAC(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br
InChIInChI=1S/C39H30BrN5O5/c40-33-22-27(36(47)41-24-26-11-10-18-31(46)21-26)19-20-32(33)37(48)43-34(38(49)50)23-35-42-25-45(44-35)39(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-23,25,46H,24H2,(H,41,47)(H,43,48)(H,49,50)/b34-23-
InChIKeyGPNNCVSAPCJFIZ-XSVYLIDLSA-N
MW728.60 g/mol
LogP6.37
Rot. Bonds11

About (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid

(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid (PubChem CID 70033848) has the molecular formula C39H30BrN5O5 and a molecular weight of 728.60 g/mol. Its IUPAC name is (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid
PubChem CID70033848
Molecular FormulaC39H30BrN5O5
Molecular Weight728.60 g/mol
Exact Mass727.14
IUPAC Name(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br
InChIInChI=1S/C39H30BrN5O5/c40-33-22-27(36(47)41-24-26-11-10-18-31(46)21-26)19-20-32(33)37(48)43-34(38(49)50)23-35-42-25-45(44-35)39(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-23,25,46H,24H2,(H,41,47)(H,43,48)(H,49,50)/b34-23-
InChIKeyGPNNCVSAPCJFIZ-XSVYLIDLSA-N
XLogP6.37
TPSA146.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.60
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-phenylprop-2-enoic acid
CID 70030223
(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid
CID 23560608
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-naphthalen-1-ylprop-2-enoic acid
CID 59038435
2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 74062759
(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 23560605
2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
CID 70028015
(Z)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
CID 23560661
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
CID 59038374
methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
CID 59038378
2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 70028328
2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide
CID 141037805
3-(6-chloro-1,3-benzodioxol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoic acid
CID 70030291

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid?
The IUPAC name of (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid (CID 70033848) is (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid is O=C(O)/C(=C/c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br.
What is the InChIKey of (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid?
The InChIKey is GPNNCVSAPCJFIZ-XSVYLIDLSA-N. The full InChI is InChI=1S/C39H30BrN5O5/c40-33-22-27(36(47)41-24-26-11-10-18-31(46)21-26)19-20-32(33)37(48)43-34(38(49)50)23-35-42-25-45(44-35)39(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-23,25,46H,24H2,(H,41,47)(H,43,48)(H,49,50)/b34-23-.
What are the key properties of (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid?
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid has a molecular weight of 728.60 g/mol, XLogP of 6.37, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 70033848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).