tert-butyl 2-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate

C26H34N4O4 — CID 165109042

IUPACtert-butyl 2-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate
SMILESCc1ccc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cnc(CC(=O)OC(C)(C)C)c(C)c2)cn1
InChIInChI=1S/C26H34N4O4/c1-16-7-10-22(19-9-8-18(3)27-13-19)30(15-16)25(33)24(32)29-20-11-17(2)21(28-14-20)12-23(31)34-26(4,5)6/h8-9,11,13-14,16,22H,7,10,12,15H2,1-6H3,(H,29,32)/t16-,22+/m1/s1
InChIKeyPSHSEKKNPWWINM-ZHRRBRCNSA-N
MW466.58 g/mol
LogP3.92
Rot. Bonds4

About tert-butyl 2-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate

tert-butyl 2-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate (PubChem CID 165109042) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is tert-butyl 2-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate
PubChem CID165109042
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Nametert-butyl 2-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate
SMILESCc1ccc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cnc(CC(=O)OC(C)(C)C)c(C)c2)cn1
InChIInChI=1S/C26H34N4O4/c1-16-7-10-22(19-9-8-18(3)27-13-19)30(15-16)25(33)24(32)29-20-11-17(2)21(28-14-20)12-23(31)34-26(4,5)6/h8-9,11,13-14,16,22H,7,10,12,15H2,1-6H3,(H,29,32)/t16-,22+/m1/s1
InChIKeyPSHSEKKNPWWINM-ZHRRBRCNSA-N
XLogP3.92
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate
CID 164753507
tert-butyl N-[5-[[2-[(2R,5S)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164752601
tert-butyl N-[5-[[2-[2-(6-acetamido-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-ethyl-2-pyridinyl]carbamate
CID 164751086
tert-butyl N-[5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164753133
tert-butyl N-[5-[[2-[(2S,5R)-2-(3-hydroxy-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164752540
[4-[(2S,5R)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate
CID 164751936
tert-butyl N-[5-[[2-[(2R,5S)-2-(3,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164753119
tert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate
CID 165011080
N-(6-amino-5-methyl-3-pyridinyl)-2-[5-methyl-2-(6-methylsulfonyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide
CID 175471315
N-(6-amino-5-methyl-3-pyridinyl)-2-[(5S)-5-methyl-2-pyridin-3-ylpiperidin-1-yl]-2-oxoacetamide
CID 167034069
tert-butyl N-[3-ethyl-5-[[2-[2-[6-(methanesulfonamido)-3-pyridinyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
CID 164753377
tert-butyl N-[5-[[2-[2-(1H-indazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164750429

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate (CID 165109042) is tert-butyl 2-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate is Cc1ccc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cnc(CC(=O)OC(C)(C)C)c(C)c2)cn1.
What is the InChIKey of tert-butyl 2-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate?
The InChIKey is PSHSEKKNPWWINM-ZHRRBRCNSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-16-7-10-22(19-9-8-18(3)27-13-19)30(15-16)25(33)24(32)29-20-11-17(2)21(28-14-20)12-23(31)34-26(4,5)6/h8-9,11,13-14,16,22H,7,10,12,15H2,1-6H3,(H,29,32)/t16-,22+/m1/s1.
What are the key properties of tert-butyl 2-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate?
tert-butyl 2-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate has a molecular weight of 466.58 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate is sourced from PubChem (CID 165109042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).