ethyl 2-[[[3-[(2-carbamoylcyclopropanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-(3-methylbutyl)sulfamoyl]amino]-2-methylpropanoate

C26H42N4O7S — CID 23560258

IUPACethyl 2-[[[3-[(2-carbamoylcyclopropanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-(3-methylbutyl)sulfamoyl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NS(=O)(=O)N(CCC(C)C)CC(O)C(Cc1ccccc1)NC(=O)C1CC1C(N)=O
InChIInChI=1S/C26H42N4O7S/c1-6-37-25(34)26(4,5)29-38(35,36)30(13-12-17(2)3)16-22(31)21(14-18-10-8-7-9-11-18)28-24(33)20-15-19(20)23(27)32/h7-11,17,19-22,29,31H,6,12-16H2,1-5H3,(H2,27,32)(H,28,33)
InChIKeyLVTWIMRWRPBODN-UHFFFAOYSA-N
MW554.71 g/mol
LogP0.72
Rot. Bonds16

About ethyl 2-[[[3-[(2-carbamoylcyclopropanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-(3-methylbutyl)sulfamoyl]amino]-2-methylpropanoate

ethyl 2-[[[3-[(2-carbamoylcyclopropanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-(3-methylbutyl)sulfamoyl]amino]-2-methylpropanoate (PubChem CID 23560258) has the molecular formula C26H42N4O7S and a molecular weight of 554.71 g/mol. Its IUPAC name is ethyl 2-[[[3-[(2-carbamoylcyclopropanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-(3-methylbutyl)sulfamoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[[3-[(2-carbamoylcyclopropanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-(3-methylbutyl)sulfamoyl]amino]-2-methylpropanoate
PubChem CID23560258
Molecular FormulaC26H42N4O7S
Molecular Weight554.71 g/mol
Exact Mass554.28
IUPAC Nameethyl 2-[[[3-[(2-carbamoylcyclopropanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-(3-methylbutyl)sulfamoyl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NS(=O)(=O)N(CCC(C)C)CC(O)C(Cc1ccccc1)NC(=O)C1CC1C(N)=O
InChIInChI=1S/C26H42N4O7S/c1-6-37-25(34)26(4,5)29-38(35,36)30(13-12-17(2)3)16-22(31)21(14-18-10-8-7-9-11-18)28-24(33)20-15-19(20)23(27)32/h7-11,17,19-22,29,31H,6,12-16H2,1-5H3,(H2,27,32)(H,28,33)
InChIKeyLVTWIMRWRPBODN-UHFFFAOYSA-N
XLogP0.72
TPSA168.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.71
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[[3-[(2-carbamoylcyclopropanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-(3-methylbutyl)sulfamoyl]amino]-2-methylpropanoate with MolForge

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Related Compounds

ethyl 2-[[[(2R,3S)-3-[(2-carbamoylcyclopropanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-(3-methylbutyl)sulfamoyl]amino]-2-methylpropanoate
CID 59038250
2-formamido-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]cyclobutane-1-carboxamide
CID 89365156
4-[[(2S)-4-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfamoyl-(3-methylbutyl)amino]-3-hydroxybutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 59870422
(4-methoxyphenyl)methyl N-[2-[[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]carbamoyl]cyclobutyl]carbamate
CID 58852396
[(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 22969280
4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 57079868
[(3R)-2-[[[2-(dimethylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(3-methylbutyl)amino]butyl]benzene
CID 57181956
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 23385607
benzyl N-[(2S,3R)-3-hydroxy-4-[3-methylbutyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 508286
N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 57205000
(3S)-4-[[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethylbutanamide
CID 10482278

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[3-[(2-carbamoylcyclopropanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-(3-methylbutyl)sulfamoyl]amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[[3-[(2-carbamoylcyclopropanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-(3-methylbutyl)sulfamoyl]amino]-2-methylpropanoate (CID 23560258) is ethyl 2-[[[3-[(2-carbamoylcyclopropanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-(3-methylbutyl)sulfamoyl]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[[3-[(2-carbamoylcyclopropanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-(3-methylbutyl)sulfamoyl]amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[[3-[(2-carbamoylcyclopropanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-(3-methylbutyl)sulfamoyl]amino]-2-methylpropanoate is CCOC(=O)C(C)(C)NS(=O)(=O)N(CCC(C)C)CC(O)C(Cc1ccccc1)NC(=O)C1CC1C(N)=O.
What is the InChIKey of ethyl 2-[[[3-[(2-carbamoylcyclopropanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-(3-methylbutyl)sulfamoyl]amino]-2-methylpropanoate?
The InChIKey is LVTWIMRWRPBODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O7S/c1-6-37-25(34)26(4,5)29-38(35,36)30(13-12-17(2)3)16-22(31)21(14-18-10-8-7-9-11-18)28-24(33)20-15-19(20)23(27)32/h7-11,17,19-22,29,31H,6,12-16H2,1-5H3,(H2,27,32)(H,28,33).
What are the key properties of ethyl 2-[[[3-[(2-carbamoylcyclopropanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-(3-methylbutyl)sulfamoyl]amino]-2-methylpropanoate?
ethyl 2-[[[3-[(2-carbamoylcyclopropanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-(3-methylbutyl)sulfamoyl]amino]-2-methylpropanoate has a molecular weight of 554.71 g/mol, XLogP of 0.72, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[3-[(2-carbamoylcyclopropanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-(3-methylbutyl)sulfamoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 23560258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).