1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate

C29H49N5O7 — CID 59625199

IUPAC1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
SMILESCOCC(O)CNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](C(=O)OC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H49N5O7/c1-18(2)14-34(20-11-19(25(37)40-10)15-33(16-20)27(38)41-29(6,7)8)24(36)22-13-31-26(28(3,4)5)32-23(22)30-12-21(35)17-39-9/h13,18-21,35H,11-12,14-17H2,1-10H3,(H,30,31,32)/t19-,20+,21?/m1/s1
InChIKeyHHJMOHBFANMHBZ-PDYHCXRVSA-N
MW579.74 g/mol
LogP3.09
Rot. Bonds10

About 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate (PubChem CID 59625199) has the molecular formula C29H49N5O7 and a molecular weight of 579.74 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
PubChem CID59625199
Molecular FormulaC29H49N5O7
Molecular Weight579.74 g/mol
Exact Mass579.36
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
SMILESCOCC(O)CNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](C(=O)OC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H49N5O7/c1-18(2)14-34(20-11-19(25(37)40-10)15-33(16-20)27(38)41-29(6,7)8)24(36)22-13-31-26(28(3,4)5)32-23(22)30-12-21(35)17-39-9/h13,18-21,35H,11-12,14-17H2,1-10H3,(H,30,31,32)/t19-,20+,21?/m1/s1
InChIKeyHHJMOHBFANMHBZ-PDYHCXRVSA-N
XLogP3.09
TPSA143.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.74
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 59625355
1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
CID 59625431
tert-butyl (3R,5S)-3-acetyl-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
CID 59625595
(3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 59625461
tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate
CID 59625330
2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide;methane
CID 158551766
tert-butyl (3R,5S)-3-(4-benzoylpiperazine-1-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
CID 59625262
tert-butyl (5R)-3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 59625502
methyl (3R,5S)-5-[[2-tert-butyl-4-(3-ethoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
CID 59625587
2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 59625279
tert-butyl (3R,5R)-3-[(1S)-1-[2-[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 143792996
tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxylate
CID 70823906

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate (CID 59625199) is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate is COCC(O)CNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](C(=O)OC)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate?
The InChIKey is HHJMOHBFANMHBZ-PDYHCXRVSA-N. The full InChI is InChI=1S/C29H49N5O7/c1-18(2)14-34(20-11-19(25(37)40-10)15-33(16-20)27(38)41-29(6,7)8)24(36)22-13-31-26(28(3,4)5)32-23(22)30-12-21(35)17-39-9/h13,18-21,35H,11-12,14-17H2,1-10H3,(H,30,31,32)/t19-,20+,21?/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate has a molecular weight of 579.74 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 59625199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).