ethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate;methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate

C59H72N6O14S4 — CID 162144932

About ethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate;methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate

ethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate;methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate (PubChem CID 162144932) has the molecular formula C59H72N6O14S4 and a molecular weight of 1217.52 g/mol. Its IUPAC name is ethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate;methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate.

Molecular Properties

• Compound Name: ethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate;methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate
• PubChem CID: 162144932
• Molecular Formula: C59H72N6O14S4
• Molecular Weight: 1217.52 g/mol
• Exact Mass: 1216.40
• IUPAC Name: ethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate;methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate
• SMILES: CCCC[C@@H](COC(=O)N(Cc1cccs1)Cc1cccs1)NC(=O)N[C@H](CC(=O)OC)c1ccc2c(c1)OCO2.CCCC[C@@H](COC(=O)N(Cc1cccs1)Cc1cccs1)NC(=O)N[C@H](CC(=O)OCC)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H37N3O7S2.C29H35N3O7S2/c1-3-5-8-22(19-38-30(36)33(17-23-9-6-13-41-23)18-24-10-7-14-42-24)31-29(35)32-25(16-28(34)37-4-2)21-11-12-26-27(15-21)40-20-39-26;1-3-4-7-21(18-37-29(35)32(16-22-8-5-12-40-22)17-23-9-6-13-41-23)30-28(34)31-24(15-27(33)36-2)20-10-11-25-26(14-20)39-19-38-25/h6-7,9-15,22,25H,3-5,8,16-20H2,1-2H3,(H2,31,32,35);5-6,8-14,21,24H,3-4,7,15-19H2,1-2H3,(H2,30,31,34)/t22-,25+;21-,24+/m00/s1
• InChIKey: ZKKSDUIIWXLFRQ-XNCJZHCUSA-N
• XLogP: 12.07
• TPSA: 230.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.52
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate;methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate?

The IUPAC name of ethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate;methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate (CID 162144932) is ethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate;methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate.

What is the SMILES notation for ethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate;methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate?

The canonical SMILES for ethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate;methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate is CCCC[C@@H](COC(=O)N(Cc1cccs1)Cc1cccs1)NC(=O)N[C@H](CC(=O)OC)c1ccc2c(c1)OCO2.CCCC[C@@H](COC(=O)N(Cc1cccs1)Cc1cccs1)NC(=O)N[C@H](CC(=O)OCC)c1ccc2c(c1)OCO2.

What is the InChIKey of ethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate;methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate?

The InChIKey is ZKKSDUIIWXLFRQ-XNCJZHCUSA-N. The full InChI is InChI=1S/C30H37N3O7S2.C29H35N3O7S2/c1-3-5-8-22(19-38-30(36)33(17-23-9-6-13-41-23)18-24-10-7-14-42-24)31-29(35)32-25(16-28(34)37-4-2)21-11-12-26-27(15-21)40-20-39-26;1-3-4-7-21(18-37-29(35)32(16-22-8-5-12-40-22)17-23-9-6-13-41-23)30-28(34)31-24(15-27(33)36-2)20-10-11-25-26(14-20)39-19-38-25/h6-7,9-15,22,25H,3-5,8,16-20H2,1-2H3,(H2,31,32,35);5-6,8-14,21,24H,3-4,7,15-19H2,1-2H3,(H2,30,31,34)/t22-,25+;21-,24+/m00/s1.

What are the key properties of ethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate;methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate?

ethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate;methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate has a molecular weight of 1217.52 g/mol, XLogP of 12.07, 29 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate;methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate is sourced from PubChem (CID 162144932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).