[6-[1-benzothiophen-3-ylmethyl(1,1-diethoxypropan-2-yl)amino]-5-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid

C33H54N6O7S — CID 67088542

About [6-[1-benzothiophen-3-ylmethyl(1,1-diethoxypropan-2-yl)amino]-5-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid

[6-[1-benzothiophen-3-ylmethyl(1,1-diethoxypropan-2-yl)amino]-5-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid (PubChem CID 67088542) has the molecular formula C33H54N6O7S and a molecular weight of 678.90 g/mol. Its IUPAC name is [6-[1-benzothiophen-3-ylmethyl(1,1-diethoxypropan-2-yl)amino]-5-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [6-[1-benzothiophen-3-ylmethyl(1,1-diethoxypropan-2-yl)amino]-5-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid
• PubChem CID: 67088542
• Molecular Formula: C33H54N6O7S
• Molecular Weight: 678.90 g/mol
• Exact Mass: 678.38
• IUPAC Name: [6-[1-benzothiophen-3-ylmethyl(1,1-diethoxypropan-2-yl)amino]-5-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid
• SMILES: CCNC(=O)NN(C)CC(=O)NC(CCCCN(C(=O)O)C(C)(C)C)C(=O)N(Cc1csc2ccccc12)C(C)C(OCC)OCC
• InChI: InChI=1S/C33H54N6O7S/c1-9-34-31(42)36-37(8)21-28(40)35-26(17-14-15-19-39(32(43)44)33(5,6)7)29(41)38(23(4)30(45-10-2)46-11-3)20-24-22-47-27-18-13-12-16-25(24)27/h12-13,16,18,22-23,26,30H,9-11,14-15,17,19-21H2,1-8H3,(H,35,40)(H,43,44)(H2,34,36,42)
• InChIKey: MQZPGJBUYUZPEI-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 152.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.90
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[1-benzothiophen-3-ylmethyl(1,1-diethoxypropan-2-yl)amino]-5-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid?

The IUPAC name of [6-[1-benzothiophen-3-ylmethyl(1,1-diethoxypropan-2-yl)amino]-5-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid (CID 67088542) is [6-[1-benzothiophen-3-ylmethyl(1,1-diethoxypropan-2-yl)amino]-5-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid.

What is the SMILES notation for [6-[1-benzothiophen-3-ylmethyl(1,1-diethoxypropan-2-yl)amino]-5-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid?

The canonical SMILES for [6-[1-benzothiophen-3-ylmethyl(1,1-diethoxypropan-2-yl)amino]-5-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid is CCNC(=O)NN(C)CC(=O)NC(CCCCN(C(=O)O)C(C)(C)C)C(=O)N(Cc1csc2ccccc12)C(C)C(OCC)OCC.

What is the InChIKey of [6-[1-benzothiophen-3-ylmethyl(1,1-diethoxypropan-2-yl)amino]-5-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid?

The InChIKey is MQZPGJBUYUZPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N6O7S/c1-9-34-31(42)36-37(8)21-28(40)35-26(17-14-15-19-39(32(43)44)33(5,6)7)29(41)38(23(4)30(45-10-2)46-11-3)20-24-22-47-27-18-13-12-16-25(24)27/h12-13,16,18,22-23,26,30H,9-11,14-15,17,19-21H2,1-8H3,(H,35,40)(H,43,44)(H2,34,36,42).

What are the key properties of [6-[1-benzothiophen-3-ylmethyl(1,1-diethoxypropan-2-yl)amino]-5-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid?

[6-[1-benzothiophen-3-ylmethyl(1,1-diethoxypropan-2-yl)amino]-5-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid has a molecular weight of 678.90 g/mol, XLogP of 4.62, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[1-benzothiophen-3-ylmethyl(1,1-diethoxypropan-2-yl)amino]-5-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid is sourced from PubChem (CID 67088542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).