tert-butyl N-[5-[[2-[(5S)-2,5-dimethyl-2-[6-(methylamino)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

C26H36N6O4 — CID 175637933

IUPACtert-butyl N-[5-[[2-[(5S)-2,5-dimethyl-2-[6-(methylamino)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
SMILESCNc1ccc(C2(C)CC[C@H](C)CN2C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C)c2)cn1
InChIInChI=1S/C26H36N6O4/c1-16-10-11-26(6,18-8-9-20(27-7)28-13-18)32(15-16)23(34)22(33)30-19-12-17(2)21(29-14-19)31-24(35)36-25(3,4)5/h8-9,12-14,16H,10-11,15H2,1-7H3,(H,27,28)(H,30,33)(H,29,31,35)/t16-,26?/m0/s1
InChIKeyHJYJLKBOBNYKAK-AJWVYOOVSA-N
MW496.61 g/mol
LogP4.29
Rot. Bonds4

About tert-butyl N-[5-[[2-[(5S)-2,5-dimethyl-2-[6-(methylamino)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[2-[(5S)-2,5-dimethyl-2-[6-(methylamino)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (PubChem CID 175637933) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[(5S)-2,5-dimethyl-2-[6-(methylamino)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-[(5S)-2,5-dimethyl-2-[6-(methylamino)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
PubChem CID175637933
Molecular FormulaC26H36N6O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Nametert-butyl N-[5-[[2-[(5S)-2,5-dimethyl-2-[6-(methylamino)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
SMILESCNc1ccc(C2(C)CC[C@H](C)CN2C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C)c2)cn1
InChIInChI=1S/C26H36N6O4/c1-16-10-11-26(6,18-8-9-20(27-7)28-13-18)32(15-16)23(34)22(33)30-19-12-17(2)21(29-14-19)31-24(35)36-25(3,4)5/h8-9,12-14,16H,10-11,15H2,1-7H3,(H,27,28)(H,30,33)(H,29,31,35)/t16-,26?/m0/s1
InChIKeyHJYJLKBOBNYKAK-AJWVYOOVSA-N
XLogP4.29
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-[(5S)-2,5-dimethyl-2-[6-(methylamino)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-[(5S)-2,5-dimethyl-2-[6-(methylamino)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (CID 175637933) is tert-butyl N-[5-[[2-[(5S)-2,5-dimethyl-2-[6-(methylamino)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-[(5S)-2,5-dimethyl-2-[6-(methylamino)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-[(5S)-2,5-dimethyl-2-[6-(methylamino)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is CNc1ccc(C2(C)CC[C@H](C)CN2C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C)c2)cn1.
What is the InChIKey of tert-butyl N-[5-[[2-[(5S)-2,5-dimethyl-2-[6-(methylamino)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
The InChIKey is HJYJLKBOBNYKAK-AJWVYOOVSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-16-10-11-26(6,18-8-9-20(27-7)28-13-18)32(15-16)23(34)22(33)30-19-12-17(2)21(29-14-19)31-24(35)36-25(3,4)5/h8-9,12-14,16H,10-11,15H2,1-7H3,(H,27,28)(H,30,33)(H,29,31,35)/t16-,26?/m0/s1.
What are the key properties of tert-butyl N-[5-[[2-[(5S)-2,5-dimethyl-2-[6-(methylamino)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
tert-butyl N-[5-[[2-[(5S)-2,5-dimethyl-2-[6-(methylamino)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate has a molecular weight of 496.61 g/mol, XLogP of 4.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-[(5S)-2,5-dimethyl-2-[6-(methylamino)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is sourced from PubChem (CID 175637933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).