methyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate

C19H26N4O3S2 — CID 8645016

IUPACmethyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)C(=O)OC
InChIInChI=1S/C19H26N4O3S2/c1-4-12(2)17(18(25)26-3)20-16(24)11-28-19-22-21-15(23(19)13-7-8-13)10-14-6-5-9-27-14/h5-6,9,12-13,17H,4,7-8,10-11H2,1-3H3,(H,20,24)/t12-,17-/m0/s1
InChIKeyKMUWGQFVTXDGAA-SJCJKPOMSA-N
MW422.58 g/mol
LogP3.06
Rot. Bonds10

About methyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate (PubChem CID 8645016) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
PubChem CID8645016
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Namemethyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)C(=O)OC
InChIInChI=1S/C19H26N4O3S2/c1-4-12(2)17(18(25)26-3)20-16(24)11-28-19-22-21-15(23(19)13-7-8-13)10-14-6-5-9-27-14/h5-6,9,12-13,17H,4,7-8,10-11H2,1-3H3,(H,20,24)/t12-,17-/m0/s1
InChIKeyKMUWGQFVTXDGAA-SJCJKPOMSA-N
XLogP3.06
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 2623436
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4789835
methyl (2S,3R)-2-[[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8631281
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 7662630
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 33479991
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 8879074
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 7649390
N-carbamoyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2623444
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2623440
ethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 27623540
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-ethylthiophen-2-yl)ethanone
CID 8963155
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42964031

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate (CID 8645016) is methyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The InChIKey is KMUWGQFVTXDGAA-SJCJKPOMSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-4-12(2)17(18(25)26-3)20-16(24)11-28-19-22-21-15(23(19)13-7-8-13)10-14-6-5-9-27-14/h5-6,9,12-13,17H,4,7-8,10-11H2,1-3H3,(H,20,24)/t12-,17-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate has a molecular weight of 422.58 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8645016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).