N-[(2S)-4-(cyclohexylamino)-3-oxo-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxybenzamide;1-hydroxysulfanyl-4-methylbenzene;molecular hydrogen

C35H49N3O6S2 — CID 143138956

About N-[(2S)-4-(cyclohexylamino)-3-oxo-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxybenzamide;1-hydroxysulfanyl-4-methylbenzene;molecular hydrogen

N-[(2S)-4-(cyclohexylamino)-3-oxo-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxybenzamide;1-hydroxysulfanyl-4-methylbenzene;molecular hydrogen (PubChem CID 143138956) has the molecular formula C35H49N3O6S2 and a molecular weight of 671.93 g/mol. Its IUPAC name is N-[(2S)-4-(cyclohexylamino)-3-oxo-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxybenzamide;1-hydroxysulfanyl-4-methylbenzene;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(2S)-4-(cyclohexylamino)-3-oxo-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxybenzamide;1-hydroxysulfanyl-4-methylbenzene;molecular hydrogen
• PubChem CID: 143138956
• Molecular Formula: C35H49N3O6S2
• Molecular Weight: 671.93 g/mol
• Exact Mass: 671.31
• IUPAC Name: N-[(2S)-4-(cyclohexylamino)-3-oxo-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxybenzamide;1-hydroxysulfanyl-4-methylbenzene;molecular hydrogen
• SMILES: CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)CNC2CCCCC2)cc(N2CCCS2(=O)=O)c1.Cc1ccc(SO)cc1.[H][H].[H][H]
• InChI: InChI=1S/C28H37N3O5S.C7H8OS.2H2/c1-2-36-25-18-22(17-24(19-25)31-14-9-15-37(31,34)35)28(33)30-26(16-21-10-5-3-6-11-21)27(32)20-29-23-12-7-4-8-13-23;1-6-2-4-7(9-8)5-3-6;;/h3,5-6,10-11,17-19,23,26,29H,2,4,7-9,12-16,20H2,1H3,(H,30,33);2-5,8H,1H3;2*1H/t26-;;;/m0.../s1
• InChIKey: WHYMVABHNBURGT-DOTPTTDOSA-N
• XLogP: 6.51
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.93
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(cyclohexylamino)-3-oxo-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxybenzamide;1-hydroxysulfanyl-4-methylbenzene;molecular hydrogen?

The IUPAC name of N-[(2S)-4-(cyclohexylamino)-3-oxo-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxybenzamide;1-hydroxysulfanyl-4-methylbenzene;molecular hydrogen (CID 143138956) is N-[(2S)-4-(cyclohexylamino)-3-oxo-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxybenzamide;1-hydroxysulfanyl-4-methylbenzene;molecular hydrogen.

What is the SMILES notation for N-[(2S)-4-(cyclohexylamino)-3-oxo-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxybenzamide;1-hydroxysulfanyl-4-methylbenzene;molecular hydrogen?

The canonical SMILES for N-[(2S)-4-(cyclohexylamino)-3-oxo-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxybenzamide;1-hydroxysulfanyl-4-methylbenzene;molecular hydrogen is CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)CNC2CCCCC2)cc(N2CCCS2(=O)=O)c1.Cc1ccc(SO)cc1.[H][H].[H][H].

What is the InChIKey of N-[(2S)-4-(cyclohexylamino)-3-oxo-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxybenzamide;1-hydroxysulfanyl-4-methylbenzene;molecular hydrogen?

The InChIKey is WHYMVABHNBURGT-DOTPTTDOSA-N. The full InChI is InChI=1S/C28H37N3O5S.C7H8OS.2H2/c1-2-36-25-18-22(17-24(19-25)31-14-9-15-37(31,34)35)28(33)30-26(16-21-10-5-3-6-11-21)27(32)20-29-23-12-7-4-8-13-23;1-6-2-4-7(9-8)5-3-6;;/h3,5-6,10-11,17-19,23,26,29H,2,4,7-9,12-16,20H2,1H3,(H,30,33);2-5,8H,1H3;2*1H/t26-;;;/m0.../s1.

What are the key properties of N-[(2S)-4-(cyclohexylamino)-3-oxo-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxybenzamide;1-hydroxysulfanyl-4-methylbenzene;molecular hydrogen?

N-[(2S)-4-(cyclohexylamino)-3-oxo-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxybenzamide;1-hydroxysulfanyl-4-methylbenzene;molecular hydrogen has a molecular weight of 671.93 g/mol, XLogP of 6.51, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-(cyclohexylamino)-3-oxo-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxybenzamide;1-hydroxysulfanyl-4-methylbenzene;molecular hydrogen is sourced from PubChem (CID 143138956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).