benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid

C30H39N3O6S2 — CID 175290691

About benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid

benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid (PubChem CID 175290691) has the molecular formula C30H39N3O6S2 and a molecular weight of 601.79 g/mol. Its IUPAC name is benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
• PubChem CID: 175290691
• Molecular Formula: C30H39N3O6S2
• Molecular Weight: 601.79 g/mol
• Exact Mass: 601.23
• IUPAC Name: benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)NC(CCCCN(Cc1ccccc1)C(=O)O)COC(=O)N(Cc1cccs1)Cc1cccs1
• InChI: InChI=1S/C30H39N3O6S2/c1-30(2,3)39-27(34)31-24(13-7-8-16-32(28(35)36)19-23-11-5-4-6-12-23)22-38-29(37)33(20-25-14-9-17-40-25)21-26-15-10-18-41-26/h4-6,9-12,14-15,17-18,24H,7-8,13,16,19-22H2,1-3H3,(H,31,34)(H,35,36)
• InChIKey: KNTAKDBWVDYOAJ-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.79
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?

The IUPAC name of benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid (CID 175290691) is benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid.

What is the SMILES notation for benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?

The canonical SMILES for benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid is CC(C)(C)OC(=O)NC(CCCCN(Cc1ccccc1)C(=O)O)COC(=O)N(Cc1cccs1)Cc1cccs1.

What is the InChIKey of benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?

The InChIKey is KNTAKDBWVDYOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O6S2/c1-30(2,3)39-27(34)31-24(13-7-8-16-32(28(35)36)19-23-11-5-4-6-12-23)22-38-29(37)33(20-25-14-9-17-40-25)21-26-15-10-18-41-26/h4-6,9-12,14-15,17-18,24H,7-8,13,16,19-22H2,1-3H3,(H,31,34)(H,35,36).

What are the key properties of benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?

benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid has a molecular weight of 601.79 g/mol, XLogP of 7.19, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid is sourced from PubChem (CID 175290691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).