[3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate

C26H32N4O3S — CID 70794795

About [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate

[3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate (PubChem CID 70794795) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
• PubChem CID: 70794795
• Molecular Formula: C26H32N4O3S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.22
• IUPAC Name: [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
• SMILES: CC(CC(=O)Nc1sc2c(c1N)CCC(COC(=O)NCc1cccn1C)C2)c1ccccc1
• InChI: InChI=1S/C26H32N4O3S/c1-17(19-7-4-3-5-8-19)13-23(31)29-25-24(27)21-11-10-18(14-22(21)34-25)16-33-26(32)28-15-20-9-6-12-30(20)2/h3-9,12,17-18H,10-11,13-16,27H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: CFOKFAGFINWOPK-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 98.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate?

The IUPAC name of [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate (CID 70794795) is [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate.

What is the SMILES notation for [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate?

The canonical SMILES for [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate is CC(CC(=O)Nc1sc2c(c1N)CCC(COC(=O)NCc1cccn1C)C2)c1ccccc1.

What is the InChIKey of [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate?

The InChIKey is CFOKFAGFINWOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-17(19-7-4-3-5-8-19)13-23(31)29-25-24(27)21-11-10-18(14-22(21)34-25)16-33-26(32)28-15-20-9-6-12-30(20)2/h3-9,12,17-18H,10-11,13-16,27H2,1-2H3,(H,28,32)(H,29,31).

What are the key properties of [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate?

[3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate has a molecular weight of 480.63 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate is sourced from PubChem (CID 70794795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).