tert-butyl 2-[1-methoxy-2-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate

C38H50N4O6 — CID 54023572

IUPACtert-butyl 2-[1-methoxy-2-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)C(OC)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C38H50N4O6/c1-38(2,3)48-37(46)42-22-14-13-19-30(42)33(47-7)36(45)41(6)32(25-27-20-21-28-17-11-12-18-29(28)23-27)35(44)40(5)31(34(43)39-4)24-26-15-9-8-10-16-26/h8-12,15-18,20-21,23,30-33H,13-14,19,22,24-25H2,1-7H3,(H,39,43)/t30?,31-,32-,33?/m1/s1
InChIKeyLAPKMSMHIOPIBB-MLETZPILSA-N
MW658.84 g/mol
LogP4.83
Rot. Bonds11

About tert-butyl 2-[1-methoxy-2-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 2-[1-methoxy-2-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 54023572) has the molecular formula C38H50N4O6 and a molecular weight of 658.84 g/mol. Its IUPAC name is tert-butyl 2-[1-methoxy-2-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-methoxy-2-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID54023572
Molecular FormulaC38H50N4O6
Molecular Weight658.84 g/mol
Exact Mass658.37
IUPAC Nametert-butyl 2-[1-methoxy-2-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)C(OC)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C38H50N4O6/c1-38(2,3)48-37(46)42-22-14-13-19-30(42)33(47-7)36(45)41(6)32(25-27-20-21-28-17-11-12-18-29(28)23-27)35(44)40(5)31(34(43)39-4)24-26-15-9-8-10-16-26/h8-12,15-18,20-21,23,30-33H,13-14,19,22,24-25H2,1-7H3,(H,39,43)/t30?,31-,32-,33?/m1/s1
InChIKeyLAPKMSMHIOPIBB-MLETZPILSA-N
XLogP4.83
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.84
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[1-methoxy-2-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-methoxy-2-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-methoxy-2-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate (CID 54023572) is tert-butyl 2-[1-methoxy-2-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-methoxy-2-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-methoxy-2-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate is CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)C(OC)C1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[1-methoxy-2-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is LAPKMSMHIOPIBB-MLETZPILSA-N. The full InChI is InChI=1S/C38H50N4O6/c1-38(2,3)48-37(46)42-22-14-13-19-30(42)33(47-7)36(45)41(6)32(25-27-20-21-28-17-11-12-18-29(28)23-27)35(44)40(5)31(34(43)39-4)24-26-15-9-8-10-16-26/h8-12,15-18,20-21,23,30-33H,13-14,19,22,24-25H2,1-7H3,(H,39,43)/t30?,31-,32-,33?/m1/s1.
What are the key properties of tert-butyl 2-[1-methoxy-2-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 2-[1-methoxy-2-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 658.84 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-methoxy-2-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 54023572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).