tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate

C28H48N6O4S — CID 59625330

IUPACtert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate
SMILESCSCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](C(N)=O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H48N6O4S/c1-18(2)15-34(20-13-19(22(29)35)16-33(17-20)26(37)38-28(6,7)8)24(36)21-14-31-25(27(3,4)5)32-23(21)30-11-10-12-39-9/h14,18-20H,10-13,15-17H2,1-9H3,(H2,29,35)(H,30,31,32)/t19-,20+/m1/s1
InChIKeyFZPYDEQJMYXACV-UXHICEINSA-N
MW564.80 g/mol
LogP4.15
Rot. Bonds10

About tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate

tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate (PubChem CID 59625330) has the molecular formula C28H48N6O4S and a molecular weight of 564.80 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate
PubChem CID59625330
Molecular FormulaC28H48N6O4S
Molecular Weight564.80 g/mol
Exact Mass564.35
IUPAC Nametert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate
SMILESCSCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](C(N)=O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H48N6O4S/c1-18(2)15-34(20-13-19(22(29)35)16-33(17-20)26(37)38-28(6,7)8)24(36)21-14-31-25(27(3,4)5)32-23(21)30-11-10-12-39-9/h14,18-20H,10-13,15-17H2,1-9H3,(H2,29,35)(H,30,31,32)/t19-,20+/m1/s1
InChIKeyFZPYDEQJMYXACV-UXHICEINSA-N
XLogP4.15
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.80
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate 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-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
CID 59625431
(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
ethyl N-[(3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidin-3-yl]carbamate;methane
CID 160689405
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
2-tert-butyl-N-(2-methylpropyl)-4-(3-methylsulfanylpropylamino)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 59625602
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-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(2-methylpropanoyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;methane
CID 161351581
methyl (3R,5S)-5-[[2-tert-butyl-4-(3-ethoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
CID 59625587
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 tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate (CID 59625330) is tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate is CSCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](C(N)=O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate?
The InChIKey is FZPYDEQJMYXACV-UXHICEINSA-N. The full InChI is InChI=1S/C28H48N6O4S/c1-18(2)15-34(20-13-19(22(29)35)16-33(17-20)26(37)38-28(6,7)8)24(36)21-14-31-25(27(3,4)5)32-23(21)30-11-10-12-39-9/h14,18-20H,10-13,15-17H2,1-9H3,(H2,29,35)(H,30,31,32)/t19-,20+/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate?
tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate has a molecular weight of 564.80 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-carbamoylpiperidine-1-carboxylate is sourced from PubChem (CID 59625330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).