(3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C27H42F3N5O6 — CID 59625216

IUPAC(3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CCC(F)(F)F)[C@H]1C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H42F3N5O6/c1-25(2,3)23-32-14-19(20(33-23)31-10-8-12-40-7)21(36)35(11-9-27(28,29)30)18-13-17(22(37)38)15-34(16-18)24(39)41-26(4,5)6/h14,17-18H,8-13,15-16H2,1-7H3,(H,37,38)(H,31,32,33)/t17-,18+/m1/s1
InChIKeyNWETYCKXYQCLGD-MSOLQXFVSA-N
MW589.66 g/mol
LogP4.33
Rot. Bonds10

About (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

(3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 59625216) has the molecular formula C27H42F3N5O6 and a molecular weight of 589.66 g/mol. Its IUPAC name is (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID59625216
Molecular FormulaC27H42F3N5O6
Molecular Weight589.66 g/mol
Exact Mass589.31
IUPAC Name(3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CCC(F)(F)F)[C@H]1C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H42F3N5O6/c1-25(2,3)23-32-14-19(20(33-23)31-10-8-12-40-7)21(36)35(11-9-27(28,29)30)18-13-17(22(37)38)15-34(16-18)24(39)41-26(4,5)6/h14,17-18H,8-13,15-16H2,1-7H3,(H,37,38)(H,31,32,33)/t17-,18+/m1/s1
InChIKeyNWETYCKXYQCLGD-MSOLQXFVSA-N
XLogP4.33
TPSA134.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.66
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 59625216) is (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CCC(F)(F)F)[C@H]1C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is NWETYCKXYQCLGD-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H42F3N5O6/c1-25(2,3)23-32-14-19(20(33-23)31-10-8-12-40-7)21(36)35(11-9-27(28,29)30)18-13-17(22(37)38)15-34(16-18)24(39)41-26(4,5)6/h14,17-18H,8-13,15-16H2,1-7H3,(H,37,38)(H,31,32,33)/t17-,18+/m1/s1.
What are the key properties of (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 589.66 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 59625216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).