2-[3-[[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C40H56N4O8S — CID 22890802

About 2-[3-[[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

2-[3-[[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 22890802) has the molecular formula C40H56N4O8S and a molecular weight of 752.98 g/mol. Its IUPAC name is 2-[3-[[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 22890802
• Molecular Formula: C40H56N4O8S
• Molecular Weight: 752.98 g/mol
• Exact Mass: 752.38
• IUPAC Name: 2-[3-[[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)/C=C/c1ccc2c(c1)OCO2)C(C)(C)S(C)(=O)=O
• InChI: InChI=1S/C40H56N4O8S/c1-39(2,3)43-37(47)31-22-28-14-10-11-15-29(28)23-44(31)24-32(45)30(20-26-12-8-7-9-13-26)41-38(48)36(40(4,5)53(6,49)50)42-35(46)19-17-27-16-18-33-34(21-27)52-25-51-33/h7-9,12-13,16-19,21,28-32,36,45H,10-11,14-15,20,22-25H2,1-6H3,(H,41,48)(H,42,46)(H,43,47)/b19-17+
• InChIKey: FXPFWICUHVUTQB-HTXNQAPBSA-N
• XLogP: 3.62
• TPSA: 163.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.98
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-[3-[[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 22890802) is 2-[3-[[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-[3-[[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-[3-[[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)/C=C/c1ccc2c(c1)OCO2)C(C)(C)S(C)(=O)=O.

What is the InChIKey of 2-[3-[[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The InChIKey is FXPFWICUHVUTQB-HTXNQAPBSA-N. The full InChI is InChI=1S/C40H56N4O8S/c1-39(2,3)43-37(47)31-22-28-14-10-11-15-29(28)23-44(31)24-32(45)30(20-26-12-8-7-9-13-26)41-38(48)36(40(4,5)53(6,49)50)42-35(46)19-17-27-16-18-33-34(21-27)52-25-51-33/h7-9,12-13,16-19,21,28-32,36,45H,10-11,14-15,20,22-25H2,1-6H3,(H,41,48)(H,42,46)(H,43,47)/b19-17+.

What are the key properties of 2-[3-[[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

2-[3-[[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 752.98 g/mol, XLogP of 3.62, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 22890802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).