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

C31H26N8O8 — CID 91374305

IUPAC4-[(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
SMILESNC(=O)[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)n2[nH]c(=O)cc2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H26N8O8/c32-23-25(27(42)26(23)41)38-8-7-15-2-1-14(9-18(15)13-38)12-34-30(45)20-10-19(35-21-11-22(40)37-39(20)21)29(44)36-24(28(33)43)16-3-5-17(6-4-16)31(46)47/h1-6,9-11,24H,7-8,12-13,32H2,(H2,33,43)(H,34,45)(H,36,44)(H,37,40)(H,46,47)/t24-/m1/s1
InChIKeyGJQLPOICSBQMRK-XMMPIXPASA-N
MW638.60 g/mol
LogP-0.65
Rot. Bonds9

About 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

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 (PubChem CID 91374305) has the molecular formula C31H26N8O8 and a molecular weight of 638.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID91374305
Molecular FormulaC31H26N8O8
Molecular Weight638.60 g/mol
Exact Mass638.19
IUPAC Name4-[(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
SMILESNC(=O)[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)n2[nH]c(=O)cc2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H26N8O8/c32-23-25(27(42)26(23)41)38-8-7-15-2-1-14(9-18(15)13-38)12-34-30(45)20-10-19(35-21-11-22(40)37-39(20)21)29(44)36-24(28(33)43)16-3-5-17(6-4-16)31(46)47/h1-6,9-11,24H,7-8,12-13,32H2,(H2,33,43)(H,34,45)(H,36,44)(H,37,40)(H,46,47)/t24-/m1/s1
InChIKeyGJQLPOICSBQMRK-XMMPIXPASA-N
XLogP-0.65
TPSA252.15 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.60
LogP ≤ 5-0.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[[[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
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1H-indole-2-carboxamide
CID 59802969
4-[(1R)-2-amino-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid
CID 91430550
(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
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 59803001
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298706
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3H-benzimidazole-5-carboxylic acid
CID 158168227

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)n2[nH]c(=O)cc2n1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is GJQLPOICSBQMRK-XMMPIXPASA-N. The full InChI is InChI=1S/C31H26N8O8/c32-23-25(27(42)26(23)41)38-8-7-15-2-1-14(9-18(15)13-38)12-34-30(45)20-10-19(35-21-11-22(40)37-39(20)21)29(44)36-24(28(33)43)16-3-5-17(6-4-16)31(46)47/h1-6,9-11,24H,7-8,12-13,32H2,(H2,33,43)(H,34,45)(H,36,44)(H,37,40)(H,46,47)/t24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 638.60 g/mol, XLogP of -0.65, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91374305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).