2-[[3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[tert-butyl(ethyl)amino]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide

C41H52N4O7S — CID 21070197

About 2-[[3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[tert-butyl(ethyl)amino]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide

2-[[3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[tert-butyl(ethyl)amino]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide (PubChem CID 21070197) has the molecular formula C41H52N4O7S and a molecular weight of 744.95 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[tert-butyl(ethyl)amino]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[[3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[tert-butyl(ethyl)amino]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide
• PubChem CID: 21070197
• Molecular Formula: C41H52N4O7S
• Molecular Weight: 744.95 g/mol
• Exact Mass: 744.36
• IUPAC Name: 2-[[3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[tert-butyl(ethyl)amino]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide
• SMILES: CCN(Cc1ccc(CC(NC(=O)CC(NS(=O)(=O)c2ccc3cc(OC)ccc3c2)c2ccc3c(c2)OCO3)C(=O)N(C)C(C)C)cc1)C(C)(C)C
• InChI: InChI=1S/C41H52N4O7S/c1-9-45(41(4,5)6)25-29-12-10-28(11-13-29)20-36(40(47)44(7)27(2)3)42-39(46)24-35(32-16-19-37-38(23-32)52-26-51-37)43-53(48,49)34-18-15-30-21-33(50-8)17-14-31(30)22-34/h10-19,21-23,27,35-36,43H,9,20,24-26H2,1-8H3,(H,42,46)
• InChIKey: MLNAPCQGAJJMCZ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.95
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[tert-butyl(ethyl)amino]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[tert-butyl(ethyl)amino]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide (CID 21070197) is 2-[[3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[tert-butyl(ethyl)amino]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[[3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[tert-butyl(ethyl)amino]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[tert-butyl(ethyl)amino]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide is CCN(Cc1ccc(CC(NC(=O)CC(NS(=O)(=O)c2ccc3cc(OC)ccc3c2)c2ccc3c(c2)OCO3)C(=O)N(C)C(C)C)cc1)C(C)(C)C.

What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[tert-butyl(ethyl)amino]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide?

The InChIKey is MLNAPCQGAJJMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N4O7S/c1-9-45(41(4,5)6)25-29-12-10-28(11-13-29)20-36(40(47)44(7)27(2)3)42-39(46)24-35(32-16-19-37-38(23-32)52-26-51-37)43-53(48,49)34-18-15-30-21-33(50-8)17-14-31(30)22-34/h10-19,21-23,27,35-36,43H,9,20,24-26H2,1-8H3,(H,42,46).

What are the key properties of 2-[[3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[tert-butyl(ethyl)amino]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide?

2-[[3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[tert-butyl(ethyl)amino]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide has a molecular weight of 744.95 g/mol, XLogP of 6.20, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[tert-butyl(ethyl)amino]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 21070197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).