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

C29H49N5O6 — CID 59625431

IUPAC1-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
SMILESCOCCCNc1nc(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/C29H49N5O6/c1-19(2)16-34(21-14-20(25(36)39-10)17-33(18-21)27(37)40-29(6,7)8)24(35)22-15-31-26(28(3,4)5)32-23(22)30-12-11-13-38-9/h15,19-21H,11-14,16-18H2,1-10H3,(H,30,31,32)/t20-,21+/m1/s1
InChIKeyAYFZSUFNLSVVLN-RTWAWAEBSA-N
MW563.74 g/mol
LogP4.12
Rot. Bonds10

About 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

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 (PubChem CID 59625431) has the molecular formula C29H49N5O6 and a molecular weight of 563.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID59625431
Molecular FormulaC29H49N5O6
Molecular Weight563.74 g/mol
Exact Mass563.37
IUPAC Name1-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
SMILESCOCCCNc1nc(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/C29H49N5O6/c1-19(2)16-34(21-14-20(25(36)39-10)17-33(18-21)27(37)40-29(6,7)8)24(35)22-15-31-26(28(3,4)5)32-23(22)30-12-11-13-38-9/h15,19-21H,11-14,16-18H2,1-10H3,(H,30,31,32)/t20-,21+/m1/s1
InChIKeyAYFZSUFNLSVVLN-RTWAWAEBSA-N
XLogP4.12
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.74
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl (3R,5S)-3-acetyl-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
CID 59625595
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
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
(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
tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate
CID 59625330
(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
2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 59625279
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-[(3S,5R)-5-(2-methylpropanoyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;methane
CID 161351581
2-tert-butyl-N-[(3S,5R)-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 59625597
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
2-tert-butyl-N-[(3S)-5-[(2-hydroxy-2-phenylethyl)amino]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 143793056

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCCNc1nc(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-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate?
The InChIKey is AYFZSUFNLSVVLN-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H49N5O6/c1-19(2)16-34(21-14-20(25(36)39-10)17-33(18-21)27(37)40-29(6,7)8)24(35)22-15-31-26(28(3,4)5)32-23(22)30-12-11-13-38-9/h15,19-21H,11-14,16-18H2,1-10H3,(H,30,31,32)/t20-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 563.74 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 59625431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).