(2R)-3-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-1-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide

C41H48N4O7S — CID 69334228

IUPAC(2R)-3-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-1-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide
SMILESCOc1ccc2c(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4C5CCC4CC5)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)cccc2c1
InChIInChI=1S/C41H48N4O7S/c1-26(2)44(3)41(47)36(20-27-8-10-28(11-9-27)24-45-31-13-14-32(45)16-15-31)42-40(46)23-35(30-12-19-37-38(22-30)52-25-51-37)43-53(48,49)39-7-5-6-29-21-33(50-4)17-18-34(29)39/h5-12,17-19,21-22,26,31-32,35-36,43H,13-16,20,23-25H2,1-4H3,(H,42,46)/t31?,32?,35-,36-/m1/s1
InChIKeyCHIBWWYKXIKFRI-RFNOIVAFSA-N
MW740.92 g/mol
LogP5.71
Rot. Bonds14

About (2R)-3-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-1-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide

(2R)-3-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-1-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide (PubChem CID 69334228) has the molecular formula C41H48N4O7S and a molecular weight of 740.92 g/mol. Its IUPAC name is (2R)-3-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-1-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-3-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-1-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide
PubChem CID69334228
Molecular FormulaC41H48N4O7S
Molecular Weight740.92 g/mol
Exact Mass740.32
IUPAC Name(2R)-3-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-1-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide
SMILESCOc1ccc2c(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4C5CCC4CC5)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)cccc2c1
InChIInChI=1S/C41H48N4O7S/c1-26(2)44(3)41(47)36(20-27-8-10-28(11-9-27)24-45-31-13-14-32(45)16-15-31)42-40(46)23-35(30-12-19-37-38(22-30)52-25-51-37)43-53(48,49)39-7-5-6-29-21-33(50-4)17-18-34(29)39/h5-12,17-19,21-22,26,31-32,35-36,43H,13-16,20,23-25H2,1-4H3,(H,42,46)/t31?,32?,35-,36-/m1/s1
InChIKeyCHIBWWYKXIKFRI-RFNOIVAFSA-N
XLogP5.71
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.92
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-3-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-1-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-1-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-3-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-1-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide (CID 69334228) is (2R)-3-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-1-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-3-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-1-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-3-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-1-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide is COc1ccc2c(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4C5CCC4CC5)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)cccc2c1.
What is the InChIKey of (2R)-3-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-1-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide?
The InChIKey is CHIBWWYKXIKFRI-RFNOIVAFSA-N. The full InChI is InChI=1S/C41H48N4O7S/c1-26(2)44(3)41(47)36(20-27-8-10-28(11-9-27)24-45-31-13-14-32(45)16-15-31)42-40(46)23-35(30-12-19-37-38(22-30)52-25-51-37)43-53(48,49)39-7-5-6-29-21-33(50-4)17-18-34(29)39/h5-12,17-19,21-22,26,31-32,35-36,43H,13-16,20,23-25H2,1-4H3,(H,42,46)/t31?,32?,35-,36-/m1/s1.
What are the key properties of (2R)-3-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-1-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide?
(2R)-3-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-1-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide has a molecular weight of 740.92 g/mol, XLogP of 5.71, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-1-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 69334228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).