5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid

C30H42N6O5 — CID 178149138

IUPAC5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid
SMILESCCNC(=O)c1nc(C(=O)O)c(C)cc1NC(CN1CCN(C(=O)OC(C)(C)C)[C@H](C)C1)c1ccc(C2CC2)cn1
InChIInChI=1S/C30H42N6O5/c1-7-31-27(37)26-23(14-18(2)25(34-26)28(38)39)33-24(22-11-10-21(15-32-22)20-8-9-20)17-35-12-13-36(19(3)16-35)29(40)41-30(4,5)6/h10-11,14-15,19-20,24,33H,7-9,12-13,16-17H2,1-6H3,(H,31,37)(H,38,39)/t19-,24?/m1/s1
InChIKeyZCDURMCEFAVXRA-PHSANKKPSA-N
MW566.70 g/mol
LogP4.20
Rot. Bonds9

About 5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid

5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid (PubChem CID 178149138) has the molecular formula C30H42N6O5 and a molecular weight of 566.70 g/mol. Its IUPAC name is 5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid
PubChem CID178149138
Molecular FormulaC30H42N6O5
Molecular Weight566.70 g/mol
Exact Mass566.32
IUPAC Name5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid
SMILESCCNC(=O)c1nc(C(=O)O)c(C)cc1NC(CN1CCN(C(=O)OC(C)(C)C)[C@H](C)C1)c1ccc(C2CC2)cn1
InChIInChI=1S/C30H42N6O5/c1-7-31-27(37)26-23(14-18(2)25(34-26)28(38)39)33-24(22-11-10-21(15-32-22)20-8-9-20)17-35-12-13-36(19(3)16-35)29(40)41-30(4,5)6/h10-11,14-15,19-20,24,33H,7-9,12-13,16-17H2,1-6H3,(H,31,37)(H,38,39)/t19-,24?/m1/s1
InChIKeyZCDURMCEFAVXRA-PHSANKKPSA-N
XLogP4.20
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate
CID 178151052
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid
CID 178149169
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid
CID 178151501
3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide
CID 178149904
tert-butyl (2R)-4-[2-(4-cyclopropylphenyl)-2-(4-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178151378
4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid
CID 178149745
2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid
CID 178149792
tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150220
tert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate
CID 178151057
6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid
CID 178149449
tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149548
tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178150992

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid (CID 178149138) is 5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid is CCNC(=O)c1nc(C(=O)O)c(C)cc1NC(CN1CCN(C(=O)OC(C)(C)C)[C@H](C)C1)c1ccc(C2CC2)cn1.
What is the InChIKey of 5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid?
The InChIKey is ZCDURMCEFAVXRA-PHSANKKPSA-N. The full InChI is InChI=1S/C30H42N6O5/c1-7-31-27(37)26-23(14-18(2)25(34-26)28(38)39)33-24(22-11-10-21(15-32-22)20-8-9-20)17-35-12-13-36(19(3)16-35)29(40)41-30(4,5)6/h10-11,14-15,19-20,24,33H,7-9,12-13,16-17H2,1-6H3,(H,31,37)(H,38,39)/t19-,24?/m1/s1.
What are the key properties of 5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid?
5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid has a molecular weight of 566.70 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 178149138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).