[2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium

C32H37N4O6+ — CID 70260099

IUPAC[2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium
SMILESCN(C(=O)COc1ccccc1[N+](C)(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)C1CCCC1)c1ccccc1
InChIInChI=1S/C32H36N4O6/c1-35(25-13-4-3-5-14-25)29(37)22-42-28-18-9-8-17-27(28)36(2,26-15-6-7-16-26)30(38)21-33-32(41)34-24-12-10-11-23(19-24)20-31(39)40/h3-5,8-14,17-19,26H,6-7,15-16,20-22H2,1-2H3,(H2-,33,34,39,40,41)/p+1
InChIKeyJZXBVQVXPCKBGC-UHFFFAOYSA-O
MW573.67 g/mol
LogP4.58
Rot. Bonds11

About [2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium

[2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium (PubChem CID 70260099) has the molecular formula C32H37N4O6+ and a molecular weight of 573.67 g/mol. Its IUPAC name is [2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium.

Molecular Properties

Compound Name[2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium
PubChem CID70260099
Molecular FormulaC32H37N4O6+
Molecular Weight573.67 g/mol
Exact Mass573.27
IUPAC Name[2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium
SMILESCN(C(=O)COc1ccccc1[N+](C)(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)C1CCCC1)c1ccccc1
InChIInChI=1S/C32H36N4O6/c1-35(25-13-4-3-5-14-25)29(37)22-42-28-18-9-8-17-27(28)36(2,26-15-6-7-16-26)30(38)21-33-32(41)34-24-12-10-11-23(19-24)20-31(39)40/h3-5,8-14,17-19,26H,6-7,15-16,20-22H2,1-2H3,(H2-,33,34,39,40,41)/p+1
InChIKeyJZXBVQVXPCKBGC-UHFFFAOYSA-O
XLogP4.58
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 54.58
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

[2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium
CID 70260096
3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate
CID 70260612
2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 142627258
2-[3-[[2-[N-benzyl-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 10531305
2-[3-[[2-[N-(cyclohexylmethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70256634
2-[3-[[2-[N-(2-cyclohexylethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70260611
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-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70259107
2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70258887
2-[3-[[2-[2-[2-(N,2-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70256527
2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-(3-methylhexyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 10507608
2-[3-[[2-[2-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-(3-methylbutyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70256547

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium?
The IUPAC name of [2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium (CID 70260099) is [2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium.
What is the SMILES notation for [2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium?
The canonical SMILES for [2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium is CN(C(=O)COc1ccccc1[N+](C)(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)C1CCCC1)c1ccccc1.
What is the InChIKey of [2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium?
The InChIKey is JZXBVQVXPCKBGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H36N4O6/c1-35(25-13-4-3-5-14-25)29(37)22-42-28-18-9-8-17-27(28)36(2,26-15-6-7-16-26)30(38)21-33-32(41)34-24-12-10-11-23(19-24)20-31(39)40/h3-5,8-14,17-19,26H,6-7,15-16,20-22H2,1-2H3,(H2-,33,34,39,40,41)/p+1.
What are the key properties of [2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium?
[2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium has a molecular weight of 573.67 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium is sourced from PubChem (CID 70260099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).