(3R)-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydroxy-N-methyl-N'-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanediamide

C25H28N4O4 — CID 71188262

IUPAC(3R)-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydroxy-N-methyl-N'-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanediamide
SMILESC[C@@H](NC(=O)[C@H](O)C(O)C(=O)N(C)C1Cc2ccccc2C1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C25H28N4O4/c1-16(17-8-10-20(11-9-17)29-13-5-12-26-29)27-24(32)22(30)23(31)25(33)28(2)21-14-18-6-3-4-7-19(18)15-21/h3-13,16,21-23,30-31H,14-15H2,1-2H3,(H,27,32)/t16-,22-,23?/m1/s1
InChIKeyXHRFMNPVNDRNRB-SOJKGPRNSA-N
MW448.52 g/mol
LogP1.40
Rot. Bonds7

About (3R)-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydroxy-N-methyl-N'-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanediamide

(3R)-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydroxy-N-methyl-N'-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanediamide (PubChem CID 71188262) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (3R)-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydroxy-N-methyl-N'-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanediamide.

Molecular Properties

Compound Name(3R)-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydroxy-N-methyl-N'-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanediamide
PubChem CID71188262
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(3R)-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydroxy-N-methyl-N'-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanediamide
SMILESC[C@@H](NC(=O)[C@H](O)C(O)C(=O)N(C)C1Cc2ccccc2C1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C25H28N4O4/c1-16(17-8-10-20(11-9-17)29-13-5-12-26-29)27-24(32)22(30)23(31)25(33)28(2)21-14-18-6-3-4-7-19(18)15-21/h3-13,16,21-23,30-31H,14-15H2,1-2H3,(H,27,32)/t16-,22-,23?/m1/s1
InChIKeyXHRFMNPVNDRNRB-SOJKGPRNSA-N
XLogP1.40
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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(2R,3R)-4-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 143154004
(2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-3,4-dihydropyrazol-5-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 70931085
(2R,3R)-2,3-dihydroxy-4-[(1S,3R,5S)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 54584805
(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydroxy-N-methyl-N'-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanediamide?
The IUPAC name of (3R)-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydroxy-N-methyl-N'-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanediamide (CID 71188262) is (3R)-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydroxy-N-methyl-N'-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanediamide.
What is the SMILES notation for (3R)-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydroxy-N-methyl-N'-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanediamide?
The canonical SMILES for (3R)-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydroxy-N-methyl-N'-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanediamide is C[C@@H](NC(=O)[C@H](O)C(O)C(=O)N(C)C1Cc2ccccc2C1)c1ccc(-n2cccn2)cc1.
What is the InChIKey of (3R)-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydroxy-N-methyl-N'-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanediamide?
The InChIKey is XHRFMNPVNDRNRB-SOJKGPRNSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-16(17-8-10-20(11-9-17)29-13-5-12-26-29)27-24(32)22(30)23(31)25(33)28(2)21-14-18-6-3-4-7-19(18)15-21/h3-13,16,21-23,30-31H,14-15H2,1-2H3,(H,27,32)/t16-,22-,23?/m1/s1.
What are the key properties of (3R)-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydroxy-N-methyl-N'-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanediamide?
(3R)-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydroxy-N-methyl-N'-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanediamide has a molecular weight of 448.52 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydroxy-N-methyl-N'-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanediamide is sourced from PubChem (CID 71188262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).