2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid

C42H50N6O8 — CID 175030196

IUPAC2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid
SMILESCC(C)(CC(=O)Nc1c2c(cc3c1CCC3)CCC2)OC(Cn1cccn1)C(=O)O.O=C(Nc1c2c(cc3c1CCC3)CCC2)OC(Cn1cccn1)C(=O)O
InChIInChI=1S/C23H29N3O4.C19H21N3O4/c1-23(2,30-19(22(28)29)14-26-11-5-10-24-26)13-20(27)25-21-17-8-3-6-15(17)12-16-7-4-9-18(16)21;23-18(24)16(11-22-9-3-8-20-22)26-19(25)21-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17/h5,10-12,19H,3-4,6-9,13-14H2,1-2H3,(H,25,27)(H,28,29);3,8-10,16H,1-2,4-7,11H2,(H,21,25)(H,23,24)
InChIKeyKQUOUVPSPBNIOM-UHFFFAOYSA-N
MW766.90 g/mol
LogP5.70
Rot. Bonds13

About 2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid

2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid (PubChem CID 175030196) has the molecular formula C42H50N6O8 and a molecular weight of 766.90 g/mol. Its IUPAC name is 2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid.

Molecular Properties

Compound Name2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid
PubChem CID175030196
Molecular FormulaC42H50N6O8
Molecular Weight766.90 g/mol
Exact Mass766.37
IUPAC Name2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid
SMILESCC(C)(CC(=O)Nc1c2c(cc3c1CCC3)CCC2)OC(Cn1cccn1)C(=O)O.O=C(Nc1c2c(cc3c1CCC3)CCC2)OC(Cn1cccn1)C(=O)O
InChIInChI=1S/C23H29N3O4.C19H21N3O4/c1-23(2,30-19(22(28)29)14-26-11-5-10-24-26)13-20(27)25-21-17-8-3-6-15(17)12-16-7-4-9-18(16)21;23-18(24)16(11-22-9-3-8-20-22)26-19(25)21-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17/h5,10-12,19H,3-4,6-9,13-14H2,1-2H3,(H,25,27)(H,28,29);3,8-10,16H,1-2,4-7,11H2,(H,21,25)(H,23,24)
InChIKeyKQUOUVPSPBNIOM-UHFFFAOYSA-N
XLogP5.70
TPSA186.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.90
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid with MolForge

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Related Compounds

(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid
CID 137463529
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate
CID 137473076
2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid
CID 137463301
2-[(2-chloro-6-ethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid
CID 170188201
ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 137462840
(2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid
CID 175979842
cyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate
CID 150754243
ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 150038070
benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid
CID 158925852
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
CID 162650421
ethyl 2-[(3-chloro-2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 150320487
ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate
CID 158499287

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid?
The IUPAC name of 2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid (CID 175030196) is 2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid.
What is the SMILES notation for 2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid?
The canonical SMILES for 2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid is CC(C)(CC(=O)Nc1c2c(cc3c1CCC3)CCC2)OC(Cn1cccn1)C(=O)O.O=C(Nc1c2c(cc3c1CCC3)CCC2)OC(Cn1cccn1)C(=O)O.
What is the InChIKey of 2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid?
The InChIKey is KQUOUVPSPBNIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4.C19H21N3O4/c1-23(2,30-19(22(28)29)14-26-11-5-10-24-26)13-20(27)25-21-17-8-3-6-15(17)12-16-7-4-9-18(16)21;23-18(24)16(11-22-9-3-8-20-22)26-19(25)21-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17/h5,10-12,19H,3-4,6-9,13-14H2,1-2H3,(H,25,27)(H,28,29);3,8-10,16H,1-2,4-7,11H2,(H,21,25)(H,23,24).
What are the key properties of 2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid?
2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid has a molecular weight of 766.90 g/mol, XLogP of 5.70, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid is sourced from PubChem (CID 175030196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).