2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide

C41H50N4O6S — CID 90889155

IUPAC2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide
SMILESCCN(Cc1ccc(C(C)C(NC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)c2ccc3c(c2)OCO3)C(=O)NC(C)C)cc1)C1CCCC1
InChIInChI=1S/C41H50N4O6S/c1-5-45(34-12-8-9-13-34)25-29-14-16-30(17-15-29)28(4)40(41(47)42-27(2)3)43-39(46)24-36(33-19-21-37-38(23-33)51-26-50-37)44-52(48,49)35-20-18-31-10-6-7-11-32(31)22-35/h6-7,10-11,14-23,27-28,34,36,40,44H,5,8-9,12-13,24-26H2,1-4H3,(H,42,47)(H,43,46)
InChIKeyFMIZTJBXNZXPGA-UHFFFAOYSA-N
MW726.94 g/mol
LogP6.56
Rot. Bonds15

About 2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide

2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide (PubChem CID 90889155) has the molecular formula C41H50N4O6S and a molecular weight of 726.94 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide
PubChem CID90889155
Molecular FormulaC41H50N4O6S
Molecular Weight726.94 g/mol
Exact Mass726.35
IUPAC Name2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide
SMILESCCN(Cc1ccc(C(C)C(NC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)c2ccc3c(c2)OCO3)C(=O)NC(C)C)cc1)C1CCCC1
InChIInChI=1S/C41H50N4O6S/c1-5-45(34-12-8-9-13-34)25-29-14-16-30(17-15-29)28(4)40(41(47)42-27(2)3)43-39(46)24-36(33-19-21-37-38(23-33)51-26-50-37)44-52(48,49)35-20-18-31-10-6-7-11-32(31)22-35/h6-7,10-11,14-23,27-28,34,36,40,44H,5,8-9,12-13,24-26H2,1-4H3,(H,42,47)(H,43,46)
InChIKeyFMIZTJBXNZXPGA-UHFFFAOYSA-N
XLogP6.56
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.94
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide with MolForge

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Related Compounds

N-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride
CID 69332756
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
3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 21070302
N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 21070335
(2S)-2-(1,3-benzodioxol-5-ylsulfonylamino)-2-phenyl-N-propan-2-ylacetamide
CID 110286688
(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
N-[1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]propan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 20701112
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(naphthalen-2-ylsulfonylamino)phenyl]acetamide
CID 18774828
3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-pyridin-3-ylpropanamide
CID 68932666
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide
CID 55372217
3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
CID 68927003
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethylbenzenesulfonamide
CID 27516973

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide (CID 90889155) is 2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide is CCN(Cc1ccc(C(C)C(NC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)c2ccc3c(c2)OCO3)C(=O)NC(C)C)cc1)C1CCCC1.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide?
The InChIKey is FMIZTJBXNZXPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N4O6S/c1-5-45(34-12-8-9-13-34)25-29-14-16-30(17-15-29)28(4)40(41(47)42-27(2)3)43-39(46)24-36(33-19-21-37-38(23-33)51-26-50-37)44-52(48,49)35-20-18-31-10-6-7-11-32(31)22-35/h6-7,10-11,14-23,27-28,34,36,40,44H,5,8-9,12-13,24-26H2,1-4H3,(H,42,47)(H,43,46).
What are the key properties of 2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide?
2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide has a molecular weight of 726.94 g/mol, XLogP of 6.56, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide is sourced from PubChem (CID 90889155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).