propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate

C34H50N4O8S2 — CID 4066254

About propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate

propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 4066254) has the molecular formula C34H50N4O8S2 and a molecular weight of 706.93 g/mol. Its IUPAC name is propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 4066254
• Molecular Formula: C34H50N4O8S2
• Molecular Weight: 706.93 g/mol
• Exact Mass: 706.31
• IUPAC Name: propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate
• SMILES: CCN(CC)C(=O)c1sc(NC(=O)CCCCC(=O)Nc2sc(C(=O)N(CC)CC)c(C)c2C(=O)OC(C)C)c(C(=O)OC(C)C)c1C
• InChI: InChI=1S/C34H50N4O8S2/c1-11-37(12-2)31(41)27-21(9)25(33(43)45-19(5)6)29(47-27)35-23(39)17-15-16-18-24(40)36-30-26(34(44)46-20(7)8)22(10)28(48-30)32(42)38(13-3)14-4/h19-20H,11-18H2,1-10H3,(H,35,39)(H,36,40)
• InChIKey: LUPVNMXTZKXTGX-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.93
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate?

The IUPAC name of propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate (CID 4066254) is propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=O)CCCCC(=O)Nc2sc(C(=O)N(CC)CC)c(C)c2C(=O)OC(C)C)c(C(=O)OC(C)C)c1C.

What is the InChIKey of propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate?

The InChIKey is LUPVNMXTZKXTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O8S2/c1-11-37(12-2)31(41)27-21(9)25(33(43)45-19(5)6)29(47-27)35-23(39)17-15-16-18-24(40)36-30-26(34(44)46-20(7)8)22(10)28(48-30)32(42)38(13-3)14-4/h19-20H,11-18H2,1-10H3,(H,35,39)(H,36,40).

What are the key properties of propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate?

propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 706.93 g/mol, XLogP of 6.66, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4066254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).