tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-pyridin-3-ylmorpholine-4-carbonyl)piperidine-1-carboxylate

C37H57N7O6 — CID 59625588

IUPACtert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-pyridin-3-ylmorpholine-4-carbonyl)piperidine-1-carboxylate
SMILESCC(C)CN([C@H]1C[C@H](CN(C1)C(=O)OC(C)(C)C)C(=O)N2CCOC(C2)C3=CN=CC=C3)C(=O)C4=CN=C(N=C4NCCCOC)C(C)(C)C
InChIInChI=1S/C37H57N7O6/c1-25(2)21-44(33(46)29-20-40-34(36(3,4)5)41-31(29)39-14-11-16-48-9)28-18-27(22-43(23-28)35(47)50-37(6,7)8)32(45)42-15-17-49-30(24-42)26-12-10-13-38-19-26/h10,12-13,19-20,25,27-28,30H,11,14-18,21-24H2,1-9H3,(H,39,40,41)/t27-,28+,30?/m1/s1
InChIKeyNGLFEBHFWVSFTR-FBMPGHKGSA-N
MW695.90 g/mol
LogP4.40
Rot. Bonds14

About tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-pyridin-3-ylmorpholine-4-carbonyl)piperidine-1-carboxylate

tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-pyridin-3-ylmorpholine-4-carbonyl)piperidine-1-carboxylate (PubChem CID 59625588) has the molecular formula C37H57N7O6 and a molecular weight of 695.90 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-pyridin-3-ylmorpholine-4-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-pyridin-3-ylmorpholine-4-carbonyl)piperidine-1-carboxylate
PubChem CID59625588
Molecular FormulaC37H57N7O6
Molecular Weight695.90 g/mol
Exact Mass695.44
IUPAC Nametert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-pyridin-3-ylmorpholine-4-carbonyl)piperidine-1-carboxylate
SMILESCC(C)CN([C@H]1C[C@H](CN(C1)C(=O)OC(C)(C)C)C(=O)N2CCOC(C2)C3=CN=CC=C3)C(=O)C4=CN=C(N=C4NCCCOC)C(C)(C)C
InChIInChI=1S/C37H57N7O6/c1-25(2)21-44(33(46)29-20-40-34(36(3,4)5)41-31(29)39-14-11-16-48-9)28-18-27(22-43(23-28)35(47)50-37(6,7)8)32(45)42-15-17-49-30(24-42)26-12-10-13-38-19-26/h10,12-13,19-20,25,27-28,30H,11,14-18,21-24H2,1-9H3,(H,39,40,41)/t27-,28+,30?/m1/s1
InChIKeyNGLFEBHFWVSFTR-FBMPGHKGSA-N
XLogP4.40
TPSA139.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity1110

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.90
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-pyridin-3-ylmorpholine-4-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-pyridin-3-ylmorpholine-4-carbonyl)piperidine-1-carboxylate (CID 59625588) is tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-pyridin-3-ylmorpholine-4-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-pyridin-3-ylmorpholine-4-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-pyridin-3-ylmorpholine-4-carbonyl)piperidine-1-carboxylate is CC(C)CN([C@H]1C[C@H](CN(C1)C(=O)OC(C)(C)C)C(=O)N2CCOC(C2)C3=CN=CC=C3)C(=O)C4=CN=C(N=C4NCCCOC)C(C)(C)C.
What is the InChIKey of tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-pyridin-3-ylmorpholine-4-carbonyl)piperidine-1-carboxylate?
The InChIKey is NGLFEBHFWVSFTR-FBMPGHKGSA-N. The full InChI is InChI=1S/C37H57N7O6/c1-25(2)21-44(33(46)29-20-40-34(36(3,4)5)41-31(29)39-14-11-16-48-9)28-18-27(22-43(23-28)35(47)50-37(6,7)8)32(45)42-15-17-49-30(24-42)26-12-10-13-38-19-26/h10,12-13,19-20,25,27-28,30H,11,14-18,21-24H2,1-9H3,(H,39,40,41)/t27-,28+,30?/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-pyridin-3-ylmorpholine-4-carbonyl)piperidine-1-carboxylate?
tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-pyridin-3-ylmorpholine-4-carbonyl)piperidine-1-carboxylate has a molecular weight of 695.90 g/mol, XLogP of 4.40, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(2-pyridin-3-ylmorpholine-4-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 59625588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).