7-[[(1S)-3-[(3S)-3-amino-2,3-dihydro-1H-inden-4-yl]-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

C30H28N6O5 — CID 143342939

IUPAC7-[[(1S)-3-[(3S)-3-amino-2,3-dihydro-1H-inden-4-yl]-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESC=CCOC(=O)c1ccc2c(c1C)C(c1cccc3c1[C@@H](N)CC3)C[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12
InChIInChI=1S/C30H28N6O5/c1-3-11-41-29(40)17-8-9-19-22(34-27(37)24-13-23(28(38)39)35-30-32-14-33-36(24)30)12-20(25(19)15(17)2)18-6-4-5-16-7-10-21(31)26(16)18/h3-6,8-9,13-14,20-22H,1,7,10-12,31H2,2H3,(H,34,37)(H,38,39)/t20?,21-,22-/m0/s1
InChIKeyJDAGDCQAPYMOCI-QIFDKBNDSA-N
MW552.59 g/mol
LogP3.43
Rot. Bonds7

About 7-[[(1S)-3-[(3S)-3-amino-2,3-dihydro-1H-inden-4-yl]-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

7-[[(1S)-3-[(3S)-3-amino-2,3-dihydro-1H-inden-4-yl]-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 143342939) has the molecular formula C30H28N6O5 and a molecular weight of 552.59 g/mol. Its IUPAC name is 7-[[(1S)-3-[(3S)-3-amino-2,3-dihydro-1H-inden-4-yl]-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-[[(1S)-3-[(3S)-3-amino-2,3-dihydro-1H-inden-4-yl]-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID143342939
Molecular FormulaC30H28N6O5
Molecular Weight552.59 g/mol
Exact Mass552.21
IUPAC Name7-[[(1S)-3-[(3S)-3-amino-2,3-dihydro-1H-inden-4-yl]-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESC=CCOC(=O)c1ccc2c(c1C)C(c1cccc3c1[C@@H](N)CC3)C[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12
InChIInChI=1S/C30H28N6O5/c1-3-11-41-29(40)17-8-9-19-22(34-27(37)24-13-23(28(38)39)35-30-32-14-33-36(24)30)12-20(25(19)15(17)2)18-6-4-5-16-7-10-21(31)26(16)18/h3-6,8-9,13-14,20-22H,1,7,10-12,31H2,2H3,(H,34,37)(H,38,39)/t20?,21-,22-/m0/s1
InChIKeyJDAGDCQAPYMOCI-QIFDKBNDSA-N
XLogP3.43
TPSA161.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[[(1S)-3-[(3S)-3-amino-2,3-dihydro-1H-inden-4-yl]-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000720
(1S)-1-[[3-fluoro-5-[[2-(trifluoromethyl)pyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000716
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000808
(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-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001168
(1S)-4-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001249
(1R,2S)-1-[[3-fluoro-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001336
(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
(1R,2S)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001433
(1S)-1-[[3-fluoro-5-[(2-fluoro-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001521

Frequently Asked Questions

What is the IUPAC name of 7-[[(1S)-3-[(3S)-3-amino-2,3-dihydro-1H-inden-4-yl]-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-[[(1S)-3-[(3S)-3-amino-2,3-dihydro-1H-inden-4-yl]-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 143342939) is 7-[[(1S)-3-[(3S)-3-amino-2,3-dihydro-1H-inden-4-yl]-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-[[(1S)-3-[(3S)-3-amino-2,3-dihydro-1H-inden-4-yl]-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-[[(1S)-3-[(3S)-3-amino-2,3-dihydro-1H-inden-4-yl]-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is C=CCOC(=O)c1ccc2c(c1C)C(c1cccc3c1[C@@H](N)CC3)C[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12.
What is the InChIKey of 7-[[(1S)-3-[(3S)-3-amino-2,3-dihydro-1H-inden-4-yl]-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is JDAGDCQAPYMOCI-QIFDKBNDSA-N. The full InChI is InChI=1S/C30H28N6O5/c1-3-11-41-29(40)17-8-9-19-22(34-27(37)24-13-23(28(38)39)35-30-32-14-33-36(24)30)12-20(25(19)15(17)2)18-6-4-5-16-7-10-21(31)26(16)18/h3-6,8-9,13-14,20-22H,1,7,10-12,31H2,2H3,(H,34,37)(H,38,39)/t20?,21-,22-/m0/s1.
What are the key properties of 7-[[(1S)-3-[(3S)-3-amino-2,3-dihydro-1H-inden-4-yl]-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
7-[[(1S)-3-[(3S)-3-amino-2,3-dihydro-1H-inden-4-yl]-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 552.59 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1S)-3-[(3S)-3-amino-2,3-dihydro-1H-inden-4-yl]-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 143342939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).