[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate

C22H32N2O4S — CID 11926361

IUPAC[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C2CC2)c(C(=O)O[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)c1C
InChIInChI=1S/C22H32N2O4S/c1-11-7-6-8-17(12(11)2)23-19(25)14(4)28-22(27)18-13(3)15(5)29-21(18)24-20(26)16-9-10-16/h11-12,14,16-17H,6-10H2,1-5H3,(H,23,25)(H,24,26)/t11-,12-,14+,17-/m0/s1
InChIKeyDQVDBUGGUXFWLC-DIGLBZAJSA-N
MW420.58 g/mol
LogP4.20
Rot. Bonds6

About [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate

[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 11926361) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID11926361
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Name[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C2CC2)c(C(=O)O[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)c1C
InChIInChI=1S/C22H32N2O4S/c1-11-7-6-8-17(12(11)2)23-19(25)14(4)28-22(27)18-13(3)15(5)29-21(18)24-20(26)16-9-10-16/h11-12,14,16-17H,6-10H2,1-5H3,(H,23,25)(H,24,26)/t11-,12-,14+,17-/m0/s1
InChIKeyDQVDBUGGUXFWLC-DIGLBZAJSA-N
XLogP4.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 17421417
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 11924532
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 11907804
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 11907802
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 43014203
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 46617149
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 11925701
2-O-[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 11909761
2-O-[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 11909763
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 46817687
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 30090805

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate (CID 11926361) is [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate is Cc1sc(NC(=O)C2CC2)c(C(=O)O[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)c1C.
What is the InChIKey of [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is DQVDBUGGUXFWLC-DIGLBZAJSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-11-7-6-8-17(12(11)2)23-19(25)14(4)28-22(27)18-13(3)15(5)29-21(18)24-20(26)16-9-10-16/h11-12,14,16-17H,6-10H2,1-5H3,(H,23,25)(H,24,26)/t11-,12-,14+,17-/m0/s1.
What are the key properties of [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 420.58 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 11926361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).