2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-[(4-methylcyclohexyl)carbamoyl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C38H55N7O14S — CID 163918119

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-[(4-methylcyclohexyl)carbamoyl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)N(C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC3CCC(C)CC3)cc2)C1=O
InChIInChI=1S/C38H55N7O14S/c1-4-30-26(3)19-44(36(30)55)37(56)39-14-13-27-7-11-29(12-8-27)60(58,59)45(38(57)40-28-9-5-25(2)6-10-28)31(46)20-42(22-33(49)50)17-15-41(21-32(47)48)16-18-43(23-34(51)52)24-35(53)54/h7-8,11-12,25,28H,4-6,9-10,13-24H2,1-3H3,(H,39,56)(H,40,57)(H,47,48)(H,49,50)(H,51,52)(H,53,54)
InChIKeyQYBBLCDKMPBEST-UHFFFAOYSA-N
MW865.96 g/mol
LogP0.56
Rot. Bonds23

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-[(4-methylcyclohexyl)carbamoyl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-[(4-methylcyclohexyl)carbamoyl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 163918119) has the molecular formula C38H55N7O14S and a molecular weight of 865.96 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-[(4-methylcyclohexyl)carbamoyl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-[(4-methylcyclohexyl)carbamoyl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
PubChem CID163918119
Molecular FormulaC38H55N7O14S
Molecular Weight865.96 g/mol
Exact Mass865.35
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-[(4-methylcyclohexyl)carbamoyl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)N(C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC3CCC(C)CC3)cc2)C1=O
InChIInChI=1S/C38H55N7O14S/c1-4-30-26(3)19-44(36(30)55)37(56)39-14-13-27-7-11-29(12-8-27)60(58,59)45(38(57)40-28-9-5-25(2)6-10-28)31(46)20-42(22-33(49)50)17-15-41(21-32(47)48)16-18-43(23-34(51)52)24-35(53)54/h7-8,11-12,25,28H,4-6,9-10,13-24H2,1-3H3,(H,39,56)(H,40,57)(H,47,48)(H,49,50)(H,51,52)(H,53,54)
InChIKeyQYBBLCDKMPBEST-UHFFFAOYSA-N
XLogP0.56
TPSA291.88 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.96
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-[(4-methylcyclohexyl)carbamoyl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide
CID 70809341
methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate
CID 176736344
4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;4-methylcyclohexan-1-amine;methyl N-[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate;triiodovanadium;hydroiodide
CID 161482197
4-ethyl-3-methyl-5-oxo-N-[2-(4-pyrrol-1-ylsulfonylphenyl)ethyl]-2H-pyrrole-1-carboxamide
CID 166444899
[4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate
CID 176736331
4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide
CID 87413551
[[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 176736325
N-[2-[4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxamide
CID 176736322
N-[2-[4-[cyclohexylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
CID 88772732
4-ethyl-N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide
CID 122499873
ethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate
CID 46781538
3-(diaminomethylidene)-1,1-dimethylguanidine;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 71664131

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-[(4-methylcyclohexyl)carbamoyl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-[(4-methylcyclohexyl)carbamoyl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 163918119) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-[(4-methylcyclohexyl)carbamoyl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-[(4-methylcyclohexyl)carbamoyl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-[(4-methylcyclohexyl)carbamoyl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid is CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)N(C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC3CCC(C)CC3)cc2)C1=O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-[(4-methylcyclohexyl)carbamoyl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The InChIKey is QYBBLCDKMPBEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N7O14S/c1-4-30-26(3)19-44(36(30)55)37(56)39-14-13-27-7-11-29(12-8-27)60(58,59)45(38(57)40-28-9-5-25(2)6-10-28)31(46)20-42(22-33(49)50)17-15-41(21-32(47)48)16-18-43(23-34(51)52)24-35(53)54/h7-8,11-12,25,28H,4-6,9-10,13-24H2,1-3H3,(H,39,56)(H,40,57)(H,47,48)(H,49,50)(H,51,52)(H,53,54).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-[(4-methylcyclohexyl)carbamoyl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-[(4-methylcyclohexyl)carbamoyl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 865.96 g/mol, XLogP of 0.56, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-[(4-methylcyclohexyl)carbamoyl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 163918119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).