N-[6-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-6-oxohexan-2-yl]pyrrolidine-1-carboxamide

C32H46N4O7S — CID 69463902

About N-[6-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-6-oxohexan-2-yl]pyrrolidine-1-carboxamide

N-[6-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-6-oxohexan-2-yl]pyrrolidine-1-carboxamide (PubChem CID 69463902) has the molecular formula C32H46N4O7S and a molecular weight of 630.81 g/mol. Its IUPAC name is N-[6-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-6-oxohexan-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-6-oxohexan-2-yl]pyrrolidine-1-carboxamide
• PubChem CID: 69463902
• Molecular Formula: C32H46N4O7S
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.31
• IUPAC Name: N-[6-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-6-oxohexan-2-yl]pyrrolidine-1-carboxamide
• SMILES: CC(C)CN(C(O)(CCNC(=O)CCCC(C)NC(=O)N1CCCC1)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H46N4O7S/c1-24(2)22-36(44(40,41)27-14-15-28-29(20-27)43-23-42-28)32(39,21-26-11-5-4-6-12-26)16-17-33-30(37)13-9-10-25(3)34-31(38)35-18-7-8-19-35/h4-6,11-12,14-15,20,24-25,39H,7-10,13,16-19,21-23H2,1-3H3,(H,33,37)(H,34,38)
• InChIKey: MDPNFBDUAGUGHH-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-6-oxohexan-2-yl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[6-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-6-oxohexan-2-yl]pyrrolidine-1-carboxamide (CID 69463902) is N-[6-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-6-oxohexan-2-yl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[6-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-6-oxohexan-2-yl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-[6-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-6-oxohexan-2-yl]pyrrolidine-1-carboxamide is CC(C)CN(C(O)(CCNC(=O)CCCC(C)NC(=O)N1CCCC1)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[6-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-6-oxohexan-2-yl]pyrrolidine-1-carboxamide?

The InChIKey is MDPNFBDUAGUGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O7S/c1-24(2)22-36(44(40,41)27-14-15-28-29(20-27)43-23-42-28)32(39,21-26-11-5-4-6-12-26)16-17-33-30(37)13-9-10-25(3)34-31(38)35-18-7-8-19-35/h4-6,11-12,14-15,20,24-25,39H,7-10,13,16-19,21-23H2,1-3H3,(H,33,37)(H,34,38).

What are the key properties of N-[6-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-6-oxohexan-2-yl]pyrrolidine-1-carboxamide?

N-[6-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-6-oxohexan-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 630.81 g/mol, XLogP of 3.86, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-6-oxohexan-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 69463902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).