[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate

C18H31N3O5S — CID 7739341

About [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 7739341) has the molecular formula C18H31N3O5S and a molecular weight of 401.53 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

• Compound Name: [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
• PubChem CID: 7739341
• Molecular Formula: C18H31N3O5S
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.20
• IUPAC Name: [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
• SMILES: CC[C@H](C)NC(=O)NC(=O)COC(=O)CSCC(=O)N(C)C1CCCCC1
• InChI: InChI=1S/C18H31N3O5S/c1-4-13(2)19-18(25)20-15(22)10-26-17(24)12-27-11-16(23)21(3)14-8-6-5-7-9-14/h13-14H,4-12H2,1-3H3,(H2,19,20,22,25)/t13-/m0/s1
• InChIKey: WUVNKZFSEJTKFK-ZDUSSCGKSA-N
• XLogP: 1.68
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?

The IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate (CID 7739341) is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate.

What is the SMILES notation for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?

The canonical SMILES for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate is CC[C@H](C)NC(=O)NC(=O)COC(=O)CSCC(=O)N(C)C1CCCCC1.

What is the InChIKey of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?

The InChIKey is WUVNKZFSEJTKFK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H31N3O5S/c1-4-13(2)19-18(25)20-15(22)10-26-17(24)12-27-11-16(23)21(3)14-8-6-5-7-9-14/h13-14H,4-12H2,1-3H3,(H2,19,20,22,25)/t13-/m0/s1.

What are the key properties of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 401.53 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7739341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).