(5R)-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H40N6O4 — CID 146417677

IUPAC(5R)-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCc1ccc([C@@](CC)(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)CC3(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)O)cc1
InChIInChI=1S/C31H40N6O4/c1-6-20-13-15-22(16-14-20)31(7-2,29(41)35-25(19(3)38)26(32)39)36-28(40)23-18-33-37-27(23)34-24(17-30(37,4)5)21-11-9-8-10-12-21/h8-16,18-19,24-25,34,38H,6-7,17H2,1-5H3,(H2,32,39)(H,35,41)(H,36,40)/t19-,24-,25+,31-/m1/s1
InChIKeyWURWBKCOUUFBOB-QDCYISJDSA-N
MW560.70 g/mol
LogP3.12
Rot. Bonds10

About (5R)-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

(5R)-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146417677) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is (5R)-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146417677
Molecular FormulaC31H40N6O4
Molecular Weight560.70 g/mol
Exact Mass560.31
IUPAC Name(5R)-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCc1ccc([C@@](CC)(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)CC3(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)O)cc1
InChIInChI=1S/C31H40N6O4/c1-6-20-13-15-22(16-14-20)31(7-2,29(41)35-25(19(3)38)26(32)39)36-28(40)23-18-33-37-27(23)34-24(17-30(37,4)5)21-11-9-8-10-12-21/h8-16,18-19,24-25,34,38H,6-7,17H2,1-5H3,(H2,32,39)(H,35,41)(H,36,40)/t19-,24-,25+,31-/m1/s1
InChIKeyWURWBKCOUUFBOB-QDCYISJDSA-N
XLogP3.12
TPSA151.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (5R)-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5R)-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146417677) is (5R)-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5R)-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5R)-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCc1ccc([C@@](CC)(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)CC3(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)O)cc1.
What is the InChIKey of (5R)-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WURWBKCOUUFBOB-QDCYISJDSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-6-20-13-15-22(16-14-20)31(7-2,29(41)35-25(19(3)38)26(32)39)36-28(40)23-18-33-37-27(23)34-24(17-30(37,4)5)21-11-9-8-10-12-21/h8-16,18-19,24-25,34,38H,6-7,17H2,1-5H3,(H2,32,39)(H,35,41)(H,36,40)/t19-,24-,25+,31-/m1/s1.
What are the key properties of (5R)-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5R)-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 560.70 g/mol, XLogP of 3.12, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146417677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).