[2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium

C34H41N4O6+ — CID 70260096

IUPAC[2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium
SMILESCc1cc(C)cc(N(C)C(=O)COc2ccccc2[N+](C)(C(=O)CNC(=O)Nc2cccc(C(=O)O)c2)C2CCCCC2)c1
InChIInChI=1S/C34H40N4O6/c1-23-17-24(2)19-27(18-23)37(3)31(39)22-44-30-16-9-8-15-29(30)38(4,28-13-6-5-7-14-28)32(40)21-35-34(43)36-26-12-10-11-25(20-26)33(41)42/h8-12,15-20,28H,5-7,13-14,21-22H2,1-4H3,(H2-,35,36,41,42,43)/p+1
InChIKeyYOWTZLPCIAHXMB-UHFFFAOYSA-O
MW601.72 g/mol
LogP5.66
Rot. Bonds10

About [2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium

[2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium (PubChem CID 70260096) has the molecular formula C34H41N4O6+ and a molecular weight of 601.72 g/mol. Its IUPAC name is [2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium.

Molecular Properties

Compound Name[2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium
PubChem CID70260096
Molecular FormulaC34H41N4O6+
Molecular Weight601.72 g/mol
Exact Mass601.30
IUPAC Name[2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium
SMILESCc1cc(C)cc(N(C)C(=O)COc2ccccc2[N+](C)(C(=O)CNC(=O)Nc2cccc(C(=O)O)c2)C2CCCCC2)c1
InChIInChI=1S/C34H40N4O6/c1-23-17-24(2)19-27(18-23)37(3)31(39)22-44-30-16-9-8-15-29(30)38(4,28-13-6-5-7-14-28)32(40)21-35-34(43)36-26-12-10-11-25(20-26)33(41)42/h8-12,15-20,28H,5-7,13-14,21-22H2,1-4H3,(H2-,35,36,41,42,43)/p+1
InChIKeyYOWTZLPCIAHXMB-UHFFFAOYSA-O
XLogP5.66
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.72
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate
CID 70260612
[2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium
CID 70260099
3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid
CID 70260098
methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate
CID 70260033
methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate
CID 70256612
2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 142627258
N-[2-(N-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-[3-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]acetamide
CID 10817669
2-[3-[[2-[N-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70259107
2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70259004
2-[3-[[2-[N-(2-cyclohexylethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70260611
3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108870540
2-[3-[[2-[N-(cyclohexylmethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70256634

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium?
The IUPAC name of [2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium (CID 70260096) is [2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium.
What is the SMILES notation for [2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium?
The canonical SMILES for [2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium is Cc1cc(C)cc(N(C)C(=O)COc2ccccc2[N+](C)(C(=O)CNC(=O)Nc2cccc(C(=O)O)c2)C2CCCCC2)c1.
What is the InChIKey of [2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium?
The InChIKey is YOWTZLPCIAHXMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H40N4O6/c1-23-17-24(2)19-27(18-23)37(3)31(39)22-44-30-16-9-8-15-29(30)38(4,28-13-6-5-7-14-28)32(40)21-35-34(43)36-26-12-10-11-25(20-26)33(41)42/h8-12,15-20,28H,5-7,13-14,21-22H2,1-4H3,(H2-,35,36,41,42,43)/p+1.
What are the key properties of [2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium?
[2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium has a molecular weight of 601.72 g/mol, XLogP of 5.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium is sourced from PubChem (CID 70260096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).