[4-[2-(2-hydroxyethoxy)ethyl-[2-[methyl-[[4-(methylamino)phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxyphenyl]methyl N-(2-acetamidoethyl)-N-methylcarbamate

C30H43N5O9 — CID 134433205

IUPAC[4-[2-(2-hydroxyethoxy)ethyl-[2-[methyl-[[4-(methylamino)phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxyphenyl]methyl N-(2-acetamidoethyl)-N-methylcarbamate
SMILESCNc1ccc(COC(=O)N(C)CCN(CCOCCO)C(=O)Oc2ccc(COC(=O)N(C)CCNC(C)=O)cc2)cc1
InChIInChI=1S/C30H43N5O9/c1-23(37)32-13-14-33(3)28(38)42-22-25-7-11-27(12-8-25)44-30(40)35(17-19-41-20-18-36)16-15-34(4)29(39)43-21-24-5-9-26(31-2)10-6-24/h5-12,31,36H,13-22H2,1-4H3,(H,32,37)
InChIKeyLAZALQSCVNIYLW-UHFFFAOYSA-N
MW617.70 g/mol
LogP2.51
Rot. Bonds17

About [4-[2-(2-hydroxyethoxy)ethyl-[2-[methyl-[[4-(methylamino)phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxyphenyl]methyl N-(2-acetamidoethyl)-N-methylcarbamate

[4-[2-(2-hydroxyethoxy)ethyl-[2-[methyl-[[4-(methylamino)phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxyphenyl]methyl N-(2-acetamidoethyl)-N-methylcarbamate (PubChem CID 134433205) has the molecular formula C30H43N5O9 and a molecular weight of 617.70 g/mol. Its IUPAC name is [4-[2-(2-hydroxyethoxy)ethyl-[2-[methyl-[[4-(methylamino)phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxyphenyl]methyl N-(2-acetamidoethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[4-[2-(2-hydroxyethoxy)ethyl-[2-[methyl-[[4-(methylamino)phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxyphenyl]methyl N-(2-acetamidoethyl)-N-methylcarbamate
PubChem CID134433205
Molecular FormulaC30H43N5O9
Molecular Weight617.70 g/mol
Exact Mass617.31
IUPAC Name[4-[2-(2-hydroxyethoxy)ethyl-[2-[methyl-[[4-(methylamino)phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxyphenyl]methyl N-(2-acetamidoethyl)-N-methylcarbamate
SMILESCNc1ccc(COC(=O)N(C)CCN(CCOCCO)C(=O)Oc2ccc(COC(=O)N(C)CCNC(C)=O)cc2)cc1
InChIInChI=1S/C30H43N5O9/c1-23(37)32-13-14-33(3)28(38)42-22-25-7-11-27(12-8-25)44-30(40)35(17-19-41-20-18-36)16-15-34(4)29(39)43-21-24-5-9-26(31-2)10-6-24/h5-12,31,36H,13-22H2,1-4H3,(H,32,37)
InChIKeyLAZALQSCVNIYLW-UHFFFAOYSA-N
XLogP2.51
TPSA159.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.70
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[2-(2-hydroxyethoxy)ethyl-[2-[methyl-[[4-(methylamino)phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxyphenyl]methyl N-(2-acetamidoethyl)-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-ethylphenyl)methoxycarbonyl-methylamino]ethyl-[2-(2-hydroxyethoxy)ethyl]carbamic acid
CID 155138344
(4-methylphenyl)methyl N-(2-acetamidoethyl)-N-methylcarbamate
CID 167648938
[4-(methylamino)phenyl]methyl N-[2-[ethoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate
CID 171843698
methane;[4-(methylamino)phenyl]methyl N-[2-[methoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;molecular hydrogen
CID 171843577
[4-(methylamino)phenyl]methyl N-[3-[acetyl(methyl)amino]-2,2-dimethylpropyl]-N-methylcarbamate
CID 135270980
[4-(methoxymethyl)phenyl] N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate
CID 118595720
2-[2-[2-(methylamino)ethoxy]ethyl-phenylmethoxycarbonylamino]acetic acid
CID 156691230
N-[2-[acetyl-[2-(4-methoxyphenyl)ethyl]amino]ethyl]acetamide
CID 113055946
ethane;[4-(methylamino)phenyl]methyl N-[2-(methylamino)-2-oxoethyl]carbamate
CID 142474647
[4-[4-(methylamino)phenyl]phenyl]methyl acetate
CID 160628710
2-[2-[(4-methoxyphenyl)methyl-methylamino]ethoxy]ethanol
CID 61417751
(4-methoxyphenyl)methyl N-[2-(dimethylamino)ethyl]carbamate
CID 127523781

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-hydroxyethoxy)ethyl-[2-[methyl-[[4-(methylamino)phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxyphenyl]methyl N-(2-acetamidoethyl)-N-methylcarbamate?
The IUPAC name of [4-[2-(2-hydroxyethoxy)ethyl-[2-[methyl-[[4-(methylamino)phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxyphenyl]methyl N-(2-acetamidoethyl)-N-methylcarbamate (CID 134433205) is [4-[2-(2-hydroxyethoxy)ethyl-[2-[methyl-[[4-(methylamino)phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxyphenyl]methyl N-(2-acetamidoethyl)-N-methylcarbamate.
What is the SMILES notation for [4-[2-(2-hydroxyethoxy)ethyl-[2-[methyl-[[4-(methylamino)phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxyphenyl]methyl N-(2-acetamidoethyl)-N-methylcarbamate?
The canonical SMILES for [4-[2-(2-hydroxyethoxy)ethyl-[2-[methyl-[[4-(methylamino)phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxyphenyl]methyl N-(2-acetamidoethyl)-N-methylcarbamate is CNc1ccc(COC(=O)N(C)CCN(CCOCCO)C(=O)Oc2ccc(COC(=O)N(C)CCNC(C)=O)cc2)cc1.
What is the InChIKey of [4-[2-(2-hydroxyethoxy)ethyl-[2-[methyl-[[4-(methylamino)phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxyphenyl]methyl N-(2-acetamidoethyl)-N-methylcarbamate?
The InChIKey is LAZALQSCVNIYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O9/c1-23(37)32-13-14-33(3)28(38)42-22-25-7-11-27(12-8-25)44-30(40)35(17-19-41-20-18-36)16-15-34(4)29(39)43-21-24-5-9-26(31-2)10-6-24/h5-12,31,36H,13-22H2,1-4H3,(H,32,37).
What are the key properties of [4-[2-(2-hydroxyethoxy)ethyl-[2-[methyl-[[4-(methylamino)phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxyphenyl]methyl N-(2-acetamidoethyl)-N-methylcarbamate?
[4-[2-(2-hydroxyethoxy)ethyl-[2-[methyl-[[4-(methylamino)phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxyphenyl]methyl N-(2-acetamidoethyl)-N-methylcarbamate has a molecular weight of 617.70 g/mol, XLogP of 2.51, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-hydroxyethoxy)ethyl-[2-[methyl-[[4-(methylamino)phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxyphenyl]methyl N-(2-acetamidoethyl)-N-methylcarbamate is sourced from PubChem (CID 134433205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).