[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

C22H32N2O4S — CID 7605404

IUPAC[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)O[C@@H](C)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C22H32N2O4S/c1-15(2)23-20(25)14-29-19-13-9-8-12-18(19)22(27)28-16(3)21(26)24(4)17-10-6-5-7-11-17/h8-9,12-13,15-17H,5-7,10-11,14H2,1-4H3,(H,23,25)/t16-/m0/s1
InChIKeyWVXVOKVKDWWPHS-INIZCTEOSA-N
MW420.58 g/mol
LogP3.64
Rot. Bonds8

About [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (PubChem CID 7605404) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
PubChem CID7605404
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Name[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)O[C@@H](C)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C22H32N2O4S/c1-15(2)23-20(25)14-29-19-13-9-8-12-18(19)22(27)28-16(3)21(26)24(4)17-10-6-5-7-11-17/h8-9,12-13,15-17H,5-7,10-11,14H2,1-4H3,(H,23,25)/t16-/m0/s1
InChIKeyWVXVOKVKDWWPHS-INIZCTEOSA-N
XLogP3.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate with MolForge

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 18076138
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605429
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840490
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887920
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066841
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605381
N-cyclopropyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9165626
N-butan-2-yl-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzamide
CID 55334635
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645348
(4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7638596
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7859663
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 7779316

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The IUPAC name of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (CID 7605404) is [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.
What is the SMILES notation for [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The canonical SMILES for [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is CC(C)NC(=O)CSc1ccccc1C(=O)O[C@@H](C)C(=O)N(C)C1CCCCC1.
What is the InChIKey of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The InChIKey is WVXVOKVKDWWPHS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-15(2)23-20(25)14-29-19-13-9-8-12-18(19)22(27)28-16(3)21(26)24(4)17-10-6-5-7-11-17/h8-9,12-13,15-17H,5-7,10-11,14H2,1-4H3,(H,23,25)/t16-/m0/s1.
What are the key properties of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate has a molecular weight of 420.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is sourced from PubChem (CID 7605404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).