(2R)-N-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[methyl(propan-2-yl)amino]propanamide

C42H52N4O7S — CID 133106840

IUPAC(2R)-N-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[methyl(propan-2-yl)amino]propanamide
SMILESCOc1ccc2cc(S(=O)(=O)NC[C@@H](C(=O)NC(=O)[C@@H](Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1
InChIInChI=1S/C42H52N4O7S/c1-27(2)45(5)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)42(48)44-41(47)37(34-16-19-39-40(23-34)53-26-52-39)24-43-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36/h10-19,21-23,27-29,37-38,43H,7-9,20,24-26H2,1-6H3,(H,44,47,48)/t28-,29+,37-,38-/m1/s1
InChIKeyARXIHTKTVJGPBR-WSCVWKGISA-N
MW756.97 g/mol
LogP6.00
Rot. Bonds14

About (2R)-N-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[methyl(propan-2-yl)amino]propanamide

(2R)-N-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[methyl(propan-2-yl)amino]propanamide (PubChem CID 133106840) has the molecular formula C42H52N4O7S and a molecular weight of 756.97 g/mol. Its IUPAC name is (2R)-N-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[methyl(propan-2-yl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[methyl(propan-2-yl)amino]propanamide
PubChem CID133106840
Molecular FormulaC42H52N4O7S
Molecular Weight756.97 g/mol
Exact Mass756.36
IUPAC Name(2R)-N-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[methyl(propan-2-yl)amino]propanamide
SMILESCOc1ccc2cc(S(=O)(=O)NC[C@@H](C(=O)NC(=O)[C@@H](Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1
InChIInChI=1S/C42H52N4O7S/c1-27(2)45(5)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)42(48)44-41(47)37(34-16-19-39-40(23-34)53-26-52-39)24-43-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36/h10-19,21-23,27-29,37-38,43H,7-9,20,24-26H2,1-6H3,(H,44,47,48)/t28-,29+,37-,38-/m1/s1
InChIKeyARXIHTKTVJGPBR-WSCVWKGISA-N
XLogP6.00
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.97
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-N-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[methyl(propan-2-yl)amino]propanamide with MolForge

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Related Compounds

(2R,5S)-5-amino-3-[3-(1,3-benzodioxol-5-yl)-4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-(6-methoxynaphthalen-2-yl)sulfonyl-2-[methyl(propan-2-yl)amino]-4-oxohexanamide
CID 73014130
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
(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
CID 67807485
CID 67807485
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
2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide
CID 160795777
N-[(6-methoxynaphthalen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 46696307
N-[(2S,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,6-dimethylpiperidin-1-yl)butan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 158499436
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide
CID 7285871
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 42344442
2-(1,3-benzodioxol-5-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)acetamide
CID 112999264
[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium
CID 9167644

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[methyl(propan-2-yl)amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[methyl(propan-2-yl)amino]propanamide (CID 133106840) is (2R)-N-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[methyl(propan-2-yl)amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[methyl(propan-2-yl)amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[methyl(propan-2-yl)amino]propanamide is COc1ccc2cc(S(=O)(=O)NC[C@@H](C(=O)NC(=O)[C@@H](Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1.
What is the InChIKey of (2R)-N-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[methyl(propan-2-yl)amino]propanamide?
The InChIKey is ARXIHTKTVJGPBR-WSCVWKGISA-N. The full InChI is InChI=1S/C42H52N4O7S/c1-27(2)45(5)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)42(48)44-41(47)37(34-16-19-39-40(23-34)53-26-52-39)24-43-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36/h10-19,21-23,27-29,37-38,43H,7-9,20,24-26H2,1-6H3,(H,44,47,48)/t28-,29+,37-,38-/m1/s1.
What are the key properties of (2R)-N-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[methyl(propan-2-yl)amino]propanamide?
(2R)-N-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[methyl(propan-2-yl)amino]propanamide has a molecular weight of 756.97 g/mol, XLogP of 6.00, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[methyl(propan-2-yl)amino]propanamide is sourced from PubChem (CID 133106840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).