4-[(1S)-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid

C31H27N9O7 — CID 91587708

IUPAC4-[(1S)-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)n2nc(C(N)=O)nc2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H27N9O7/c1-14(16-4-6-18(7-5-16)30(46)47)35-28(44)20-11-21(40-31(36-20)37-27(38-40)26(33)43)29(45)34-12-15-2-3-17-8-9-39(13-19(17)10-15)23-22(32)24(41)25(23)42/h2-7,10-11,14H,8-9,12-13,32H2,1H3,(H2,33,43)(H,34,45)(H,35,44)(H,46,47)/t14-/m0/s1
InChIKeyZRWPYGNOFNIOEP-AWEZNQCLSA-N
MW637.61 g/mol
LogP0.08
Rot. Bonds9

About 4-[(1S)-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 91587708) has the molecular formula C31H27N9O7 and a molecular weight of 637.61 g/mol. Its IUPAC name is 4-[(1S)-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
PubChem CID91587708
Molecular FormulaC31H27N9O7
Molecular Weight637.61 g/mol
Exact Mass637.20
IUPAC Name4-[(1S)-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)n2nc(C(N)=O)nc2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H27N9O7/c1-14(16-4-6-18(7-5-16)30(46)47)35-28(44)20-11-21(40-31(36-20)37-27(38-40)26(33)43)29(45)34-12-15-2-3-17-8-9-39(13-19(17)10-15)23-22(32)24(41)25(23)42/h2-7,10-11,14H,8-9,12-13,32H2,1H3,(H2,33,43)(H,34,45)(H,35,44)(H,46,47)/t14-/m0/s1
InChIKeyZRWPYGNOFNIOEP-AWEZNQCLSA-N
XLogP0.08
TPSA245.07 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.61
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[(1S)-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[(1R)-2-amino-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-oxoethyl]benzoic acid
CID 91374305
4-[[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
CID 90890778
5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 91515051
4-[[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 91540669
4-[1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 91350583
4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
CID 90918620
4-[(1R)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
CID 91258355
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4,5-dimethyl-6-oxo-1H-pyrimidine-2-carboxamide
CID 135960065
(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686794
4-[(1S)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
CID 91450039
4-[(1S)-1-[[3-hydroxy-7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
CID 136648099
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1H-indole-2-carboxamide
CID 59802969

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid (CID 91587708) is 4-[(1S)-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)n2nc(C(N)=O)nc2n1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is ZRWPYGNOFNIOEP-AWEZNQCLSA-N. The full InChI is InChI=1S/C31H27N9O7/c1-14(16-4-6-18(7-5-16)30(46)47)35-28(44)20-11-21(40-31(36-20)37-27(38-40)26(33)43)29(45)34-12-15-2-3-17-8-9-39(13-19(17)10-15)23-22(32)24(41)25(23)42/h2-7,10-11,14H,8-9,12-13,32H2,1H3,(H2,33,43)(H,34,45)(H,35,44)(H,46,47)/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 637.61 g/mol, XLogP of 0.08, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 91587708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).