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

C36H59N5O7 — CID 143792996

IUPACtert-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
SMILESCOCC(O)CNc1nc(C(C)(C)C)ncc1C(=O)C[C@@]1([C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)OC(C)(C)C)C2)CC1CC(C)C
InChIInChI=1S/C36H59N5O7/c1-23(2)14-25-16-36(25,17-29(43)28-19-38-32(34(3,4)5)39-30(28)37-18-27(42)22-46-9)26-15-24(31(44)40-10-12-47-13-11-40)20-41(21-26)33(45)48-35(6,7)8/h19,23-27,42H,10-18,20-22H2,1-9H3,(H,37,38,39)/t24-,25?,26+,27?,36+/m1/s1
InChIKeyMUVRUNNFTOHNBG-AOCPLUGNSA-N
MW673.90 g/mol
LogP4.55
Rot. Bonds12

About 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

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 (PubChem CID 143792996) has the molecular formula C36H59N5O7 and a molecular weight of 673.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID143792996
Molecular FormulaC36H59N5O7
Molecular Weight673.90 g/mol
Exact Mass673.44
IUPAC Nametert-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
SMILESCOCC(O)CNc1nc(C(C)(C)C)ncc1C(=O)C[C@@]1([C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)OC(C)(C)C)C2)CC1CC(C)C
InChIInChI=1S/C36H59N5O7/c1-23(2)14-25-16-36(25,17-29(43)28-19-38-32(34(3,4)5)39-30(28)37-18-27(42)22-46-9)26-15-24(31(44)40-10-12-47-13-11-40)20-41(21-26)33(45)48-35(6,7)8/h19,23-27,42H,10-18,20-22H2,1-9H3,(H,37,38,39)/t24-,25?,26+,27?,36+/m1/s1
InChIKeyMUVRUNNFTOHNBG-AOCPLUGNSA-N
XLogP4.55
TPSA143.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.90
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-5-[1-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]piperidine-1-carboxylate
CID 143792949
[5-[(1S)-1-[2-[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboximidoyl]carbamic acid
CID 143793101
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
(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
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 (3S,5R)-3-(2-methylpropylamino)-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 59356577
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 3-(3-benzylmorpholine-4-carbonyl)-5-[1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxylate
CID 143792952
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 (3R,5S)-3-acetyl-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
CID 59625595
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
tert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(2-sulfanylpropylamino)piperidine-1-carboxylate
CID 151062802

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(O)CNc1nc(C(C)(C)C)ncc1C(=O)C[C@@]1([C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)OC(C)(C)C)C2)CC1CC(C)C.
What is the InChIKey of 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?
The InChIKey is MUVRUNNFTOHNBG-AOCPLUGNSA-N. The full InChI is InChI=1S/C36H59N5O7/c1-23(2)14-25-16-36(25,17-29(43)28-19-38-32(34(3,4)5)39-30(28)37-18-27(42)22-46-9)26-15-24(31(44)40-10-12-47-13-11-40)20-41(21-26)33(45)48-35(6,7)8/h19,23-27,42H,10-18,20-22H2,1-9H3,(H,37,38,39)/t24-,25?,26+,27?,36+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 673.90 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143792996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).