[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

C20H27N3O5S — CID 9062298

IUPAC[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESC[C@H](OC(=O)c1ccccc1SCC(=O)N(C)C)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C20H27N3O5S/c1-13(18(25)22-20(27)21-14-8-4-5-9-14)28-19(26)15-10-6-7-11-16(15)29-12-17(24)23(2)3/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H2,21,22,25,27)/t13-/m0/s1
InChIKeyOUAIVUDUWXKLBU-ZDUSSCGKSA-N
MW421.52 g/mol
LogP2.18
Rot. Bonds7

About [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 9062298) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID9062298
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESC[C@H](OC(=O)c1ccccc1SCC(=O)N(C)C)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C20H27N3O5S/c1-13(18(25)22-20(27)21-14-8-4-5-9-14)28-19(26)15-10-6-7-11-16(15)29-12-17(24)23(2)3/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H2,21,22,25,27)/t13-/m0/s1
InChIKeyOUAIVUDUWXKLBU-ZDUSSCGKSA-N
XLogP2.18
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959484
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066841
N-cyclohexyl-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide
CID 46449832
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155278
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476830
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062257
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373032
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373033
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645348
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658606
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927258
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062254

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (CID 9062298) is [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is C[C@H](OC(=O)c1ccccc1SCC(=O)N(C)C)C(=O)NC(=O)NC1CCCC1.
What is the InChIKey of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is OUAIVUDUWXKLBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-13(18(25)22-20(27)21-14-8-4-5-9-14)28-19(26)15-10-6-7-11-16(15)29-12-17(24)23(2)3/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H2,21,22,25,27)/t13-/m0/s1.
What are the key properties of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 421.52 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 9062298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).