tert-butyl N-[(2S)-2-cyclopropyl-2-[methyl-[6-methyl-3-(triazol-2-yl)pyridine-2-carbonyl]amino]ethyl]carbamate

C20H28N6O3 — CID 131998526

IUPACtert-butyl N-[(2S)-2-cyclopropyl-2-[methyl-[6-methyl-3-(triazol-2-yl)pyridine-2-carbonyl]amino]ethyl]carbamate
SMILESCc1ccc(-n2nccn2)c(C(=O)N(C)[C@H](CNC(=O)OC(C)(C)C)C2CC2)n1
InChIInChI=1S/C20H28N6O3/c1-13-6-9-15(26-22-10-11-23-26)17(24-13)18(27)25(5)16(14-7-8-14)12-21-19(28)29-20(2,3)4/h6,9-11,14,16H,7-8,12H2,1-5H3,(H,21,28)/t16-/m1/s1
InChIKeyXMEIHCRWVZTOMK-MRXNPFEDSA-N
MW400.48 g/mol
LogP2.35
Rot. Bonds6

About tert-butyl N-[(2S)-2-cyclopropyl-2-[methyl-[6-methyl-3-(triazol-2-yl)pyridine-2-carbonyl]amino]ethyl]carbamate

tert-butyl N-[(2S)-2-cyclopropyl-2-[methyl-[6-methyl-3-(triazol-2-yl)pyridine-2-carbonyl]amino]ethyl]carbamate (PubChem CID 131998526) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-cyclopropyl-2-[methyl-[6-methyl-3-(triazol-2-yl)pyridine-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-cyclopropyl-2-[methyl-[6-methyl-3-(triazol-2-yl)pyridine-2-carbonyl]amino]ethyl]carbamate
PubChem CID131998526
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Nametert-butyl N-[(2S)-2-cyclopropyl-2-[methyl-[6-methyl-3-(triazol-2-yl)pyridine-2-carbonyl]amino]ethyl]carbamate
SMILESCc1ccc(-n2nccn2)c(C(=O)N(C)[C@H](CNC(=O)OC(C)(C)C)C2CC2)n1
InChIInChI=1S/C20H28N6O3/c1-13-6-9-15(26-22-10-11-23-26)17(24-13)18(27)25(5)16(14-7-8-14)12-21-19(28)29-20(2,3)4/h6,9-11,14,16H,7-8,12H2,1-5H3,(H,21,28)/t16-/m1/s1
InChIKeyXMEIHCRWVZTOMK-MRXNPFEDSA-N
XLogP2.35
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-2-cyclopropyl-2-[methyl-[6-methyl-3-(triazol-2-yl)pyridine-2-carbonyl]amino]ethyl]carbamate with MolForge

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Related Compounds

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N,6-dimethyl-3-(triazol-2-yl)-N-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-3-yl]pyridine-2-carboxamide
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[(3R)-5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 138624285
tert-butyl N-[(2R)-2-(hydroxymethyl)-3-(2-methylpyrazol-3-yl)propyl]carbamate
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tert-butyl N-[3-amino-2-[cyclopropyl(methyl)amino]propyl]carbamate
CID 102729530
tert-butyl N-[2-cyclopropyl-2-(methylamino)ethyl]carbamate
CID 67448024
tert-butyl N-[(2R)-2-cyclopropyl-2-(methylamino)ethyl]carbamate
CID 97300299
tert-butyl N-[3-amino-2-[cyclobutyl(methyl)amino]propyl]carbamate
CID 102730486
tert-butyl N-[3-amino-2-[furan-3-ylmethyl(methyl)amino]propyl]carbamate
CID 102729720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-cyclopropyl-2-[methyl-[6-methyl-3-(triazol-2-yl)pyridine-2-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-cyclopropyl-2-[methyl-[6-methyl-3-(triazol-2-yl)pyridine-2-carbonyl]amino]ethyl]carbamate (CID 131998526) is tert-butyl N-[(2S)-2-cyclopropyl-2-[methyl-[6-methyl-3-(triazol-2-yl)pyridine-2-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-cyclopropyl-2-[methyl-[6-methyl-3-(triazol-2-yl)pyridine-2-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-cyclopropyl-2-[methyl-[6-methyl-3-(triazol-2-yl)pyridine-2-carbonyl]amino]ethyl]carbamate is Cc1ccc(-n2nccn2)c(C(=O)N(C)[C@H](CNC(=O)OC(C)(C)C)C2CC2)n1.
What is the InChIKey of tert-butyl N-[(2S)-2-cyclopropyl-2-[methyl-[6-methyl-3-(triazol-2-yl)pyridine-2-carbonyl]amino]ethyl]carbamate?
The InChIKey is XMEIHCRWVZTOMK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-13-6-9-15(26-22-10-11-23-26)17(24-13)18(27)25(5)16(14-7-8-14)12-21-19(28)29-20(2,3)4/h6,9-11,14,16H,7-8,12H2,1-5H3,(H,21,28)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-cyclopropyl-2-[methyl-[6-methyl-3-(triazol-2-yl)pyridine-2-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[(2S)-2-cyclopropyl-2-[methyl-[6-methyl-3-(triazol-2-yl)pyridine-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 400.48 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-cyclopropyl-2-[methyl-[6-methyl-3-(triazol-2-yl)pyridine-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 131998526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).