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

C30H26N10O7 — CID 91068333

IUPAC4-[(1R)-2-amino-1-[[2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-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)nc2nc(N)nn12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C30H26N10O7/c31-20-22(24(42)23(20)41)39-8-7-14-2-1-13(9-17(14)12-39)11-34-26(44)18-10-19(40-30(35-18)37-29(33)38-40)27(45)36-21(25(32)43)15-3-5-16(6-4-15)28(46)47/h1-6,9-10,21H,7-8,11-12,31H2,(H2,32,43)(H2,33,38)(H,34,44)(H,36,45)(H,46,47)/t21-/m1/s1
InChIKeyKJLBIPAWEIXMGT-OAQYLSRUSA-N
MW638.60 g/mol
LogP-0.97
Rot. Bonds9

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

4-[(1R)-2-amino-1-[[2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 91068333) has the molecular formula C30H26N10O7 and a molecular weight of 638.60 g/mol. Its IUPAC name is 4-[(1R)-2-amino-1-[[2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-2-amino-1-[[2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid
PubChem CID91068333
Molecular FormulaC30H26N10O7
Molecular Weight638.60 g/mol
Exact Mass638.20
IUPAC Name4-[(1R)-2-amino-1-[[2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-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)nc2nc(N)nn12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C30H26N10O7/c31-20-22(24(42)23(20)41)39-8-7-14-2-1-13(9-17(14)12-39)11-34-26(44)18-10-19(40-30(35-18)37-29(33)38-40)27(45)36-21(25(32)43)15-3-5-16(6-4-15)28(46)47/h1-6,9-10,21H,7-8,11-12,31H2,(H2,32,43)(H2,33,38)(H,34,44)(H,36,45)(H,46,47)/t21-/m1/s1
InChIKeyKJLBIPAWEIXMGT-OAQYLSRUSA-N
XLogP-0.97
TPSA271.09 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.60
LogP ≤ 5-0.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Related Compounds

(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000810
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000984
(1S)-1-[[2-chloro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001073
(1S)-1-[[5-[(3-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001337
(1S)-1-[[5-[(3-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001340
4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
CID 12001885
4-[[[5-[(3,4-Difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
CID 12002048
2-Methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
CID 12002049
4-[[[3-Fluoro-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 12002050
4-[[[5-[(3,4-Difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 12002052
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25017098
(1S)-1-[[3-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25018632

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-amino-1-[[2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[(1R)-2-amino-1-[[2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid (CID 91068333) is 4-[(1R)-2-amino-1-[[2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-2-amino-1-[[2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-2-amino-1-[[2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-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)nc2nc(N)nn12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1R)-2-amino-1-[[2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is KJLBIPAWEIXMGT-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H26N10O7/c31-20-22(24(42)23(20)41)39-8-7-14-2-1-13(9-17(14)12-39)11-34-26(44)18-10-19(40-30(35-18)37-29(33)38-40)27(45)36-21(25(32)43)15-3-5-16(6-4-15)28(46)47/h1-6,9-10,21H,7-8,11-12,31H2,(H2,32,43)(H2,33,38)(H,34,44)(H,36,45)(H,46,47)/t21-/m1/s1.
What are the key properties of 4-[(1R)-2-amino-1-[[2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid?
4-[(1R)-2-amino-1-[[2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 638.60 g/mol, XLogP of -0.97, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-amino-1-[[2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 91068333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).