(2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid

C32H44F2N4O4 — CID 153327647

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1nc(C(C)(C)C)ncc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCC(F)(F)C2)[C@H]1c1ccccc1
InChIInChI=1S/C32H44F2N4O4/c1-30(2,3)22-23(35-17-21-18-36-29(31(4,5)6)37-26(21)42-7)24(19-12-9-8-10-13-19)38(25(22)28(40)41)27(39)20-14-11-15-32(33,34)16-20/h8-10,12-13,18,20,22-25,35H,11,14-17H2,1-7H3,(H,40,41)/t20-,22+,23+,24+,25+/m1/s1
InChIKeyCPXXDKQFIIDYSV-JFOHGXHASA-N
MW586.72 g/mol
LogP5.77
Rot. Bonds7

About (2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 153327647) has the molecular formula C32H44F2N4O4 and a molecular weight of 586.72 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID153327647
Molecular FormulaC32H44F2N4O4
Molecular Weight586.72 g/mol
Exact Mass586.33
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1nc(C(C)(C)C)ncc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCC(F)(F)C2)[C@H]1c1ccccc1
InChIInChI=1S/C32H44F2N4O4/c1-30(2,3)22-23(35-17-21-18-36-29(31(4,5)6)37-26(21)42-7)24(19-12-9-8-10-13-19)38(25(22)28(40)41)27(39)20-14-11-15-32(33,34)16-20/h8-10,12-13,18,20,22-25,35H,11,14-17H2,1-7H3,(H,40,41)/t20-,22+,23+,24+,25+/m1/s1
InChIKeyCPXXDKQFIIDYSV-JFOHGXHASA-N
XLogP5.77
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid (CID 153327647) is (2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid is COc1nc(C(C)(C)C)ncc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCC(F)(F)C2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is CPXXDKQFIIDYSV-JFOHGXHASA-N. The full InChI is InChI=1S/C32H44F2N4O4/c1-30(2,3)22-23(35-17-21-18-36-29(31(4,5)6)37-26(21)42-7)24(19-12-9-8-10-13-19)38(25(22)28(40)41)27(39)20-14-11-15-32(33,34)16-20/h8-10,12-13,18,20,22-25,35H,11,14-17H2,1-7H3,(H,40,41)/t20-,22+,23+,24+,25+/m1/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 586.72 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 153327647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).