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

C38H54N6O5 — CID 59625181

IUPACbenzyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-[(2-hydroxy-2-phenylethyl)amino]piperidine-1-carboxylate
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](NCC(O)c2ccccc2)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C38H54N6O5/c1-27(2)23-44(35(46)32-21-41-36(38(3,4)5)42-34(32)39-18-13-19-48-6)31-20-30(40-22-33(45)29-16-11-8-12-17-29)24-43(25-31)37(47)49-26-28-14-9-7-10-15-28/h7-12,14-17,21,27,30-31,33,40,45H,13,18-20,22-26H2,1-6H3,(H,39,41,42)/t30-,31+,33?/m1/s1
InChIKeyUKBQDUNYESGWTH-VDRIDMBFSA-N
MW674.89 g/mol
LogP5.42
Rot. Bonds15

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

benzyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-[(2-hydroxy-2-phenylethyl)amino]piperidine-1-carboxylate (PubChem CID 59625181) has the molecular formula C38H54N6O5 and a molecular weight of 674.89 g/mol. Its IUPAC name is benzyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-[(2-hydroxy-2-phenylethyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-[(2-hydroxy-2-phenylethyl)amino]piperidine-1-carboxylate
PubChem CID59625181
Molecular FormulaC38H54N6O5
Molecular Weight674.89 g/mol
Exact Mass674.42
IUPAC Namebenzyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-[(2-hydroxy-2-phenylethyl)amino]piperidine-1-carboxylate
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](NCC(O)c2ccccc2)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C38H54N6O5/c1-27(2)23-44(35(46)32-21-41-36(38(3,4)5)42-34(32)39-18-13-19-48-6)31-20-30(40-22-33(45)29-16-11-8-12-17-29)24-43(25-31)37(47)49-26-28-14-9-7-10-15-28/h7-12,14-17,21,27,30-31,33,40,45H,13,18-20,22-26H2,1-6H3,(H,39,41,42)/t30-,31+,33?/m1/s1
InChIKeyUKBQDUNYESGWTH-VDRIDMBFSA-N
XLogP5.42
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-[(2-hydroxy-2-phenylethyl)amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-[(2-hydroxy-2-phenylethyl)amino]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-[(2-hydroxy-2-phenylethyl)amino]piperidine-1-carboxylate (CID 59625181) is benzyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-[(2-hydroxy-2-phenylethyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-[(2-hydroxy-2-phenylethyl)amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-[(2-hydroxy-2-phenylethyl)amino]piperidine-1-carboxylate is COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](NCC(O)c2ccccc2)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-[(2-hydroxy-2-phenylethyl)amino]piperidine-1-carboxylate?
The InChIKey is UKBQDUNYESGWTH-VDRIDMBFSA-N. The full InChI is InChI=1S/C38H54N6O5/c1-27(2)23-44(35(46)32-21-41-36(38(3,4)5)42-34(32)39-18-13-19-48-6)31-20-30(40-22-33(45)29-16-11-8-12-17-29)24-43(25-31)37(47)49-26-28-14-9-7-10-15-28/h7-12,14-17,21,27,30-31,33,40,45H,13,18-20,22-26H2,1-6H3,(H,39,41,42)/t30-,31+,33?/m1/s1.
What are the key properties of benzyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-[(2-hydroxy-2-phenylethyl)amino]piperidine-1-carboxylate?
benzyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-[(2-hydroxy-2-phenylethyl)amino]piperidine-1-carboxylate has a molecular weight of 674.89 g/mol, XLogP of 5.42, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-[(2-hydroxy-2-phenylethyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 59625181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).