2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate

C49H57N5O18 — CID 159481208

IUPAC2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)Cc1cccc(NC(=O)OCC(CC)(COC(=O)Nc2cccc(NC(=O)OCCOC(=O)C=C)c2C)COC(=O)Nc2cccc(NC(=O)OCCOC(=O)C=C)c2C)c1C
InChIInChI=1S/C49H57N5O18/c1-8-40(55)64-21-22-67-43(58)27-34-15-12-16-35(31(34)5)50-46(61)70-28-49(11-4,29-71-47(62)53-38-19-13-17-36(32(38)6)51-44(59)68-25-23-65-41(56)9-2)30-72-48(63)54-39-20-14-18-37(33(39)7)52-45(60)69-26-24-66-42(57)10-3/h8-10,12-20H,1-3,11,21-30H2,4-7H3,(H,50,61)(H,51,59)(H,52,60)(H,53,62)(H,54,63)
InChIKeyHUSQZCZUCIXRMU-UHFFFAOYSA-N
MW1004.01 g/mol
LogP7.42
Rot. Bonds26

About 2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate

2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate (PubChem CID 159481208) has the molecular formula C49H57N5O18 and a molecular weight of 1004.01 g/mol. Its IUPAC name is 2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate
PubChem CID159481208
Molecular FormulaC49H57N5O18
Molecular Weight1004.01 g/mol
Exact Mass1003.37
IUPAC Name2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)Cc1cccc(NC(=O)OCC(CC)(COC(=O)Nc2cccc(NC(=O)OCCOC(=O)C=C)c2C)COC(=O)Nc2cccc(NC(=O)OCCOC(=O)C=C)c2C)c1C
InChIInChI=1S/C49H57N5O18/c1-8-40(55)64-21-22-67-43(58)27-34-15-12-16-35(31(34)5)50-46(61)70-28-49(11-4,29-71-47(62)53-38-19-13-17-36(32(38)6)51-44(59)68-25-23-65-41(56)9-2)30-72-48(63)54-39-20-14-18-37(33(39)7)52-45(60)69-26-24-66-42(57)10-3/h8-10,12-20H,1-3,11,21-30H2,4-7H3,(H,50,61)(H,51,59)(H,52,60)(H,53,62)(H,54,63)
InChIKeyHUSQZCZUCIXRMU-UHFFFAOYSA-N
XLogP7.42
TPSA296.85 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.01
LogP ≤ 57.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate 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-[2-[3-[2,2-bis[[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate
CID 157116650
2-[[3-[2,2-bis[[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 126540939
6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate
CID 160664260
2-[2-[2-methyl-3-(2-oxohexyl)phenyl]acetyl]oxyethyl prop-2-enoate
CID 161013627
2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate
CID 158351128
[2-[[3-methyl-4-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 90262231
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 161238542
2-[(5-amino-2-methylphenyl)carbamoyloxy]ethyl prop-2-enoate
CID 177169834
2-[[5-(hydroxyamino)-2-methylphenyl]carbamoyloxy]ethyl prop-2-enoate
CID 177169829
2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate
CID 162466321
2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate
CID 90842874
2-[(5-amino-2-methylphenyl)carbamoyloxy]ethyl prop-2-enoate;methanol;molecular hydrogen
CID 177169833

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate?
The IUPAC name of 2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate (CID 159481208) is 2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate.
What is the SMILES notation for 2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate?
The canonical SMILES for 2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate is C=CC(=O)OCCOC(=O)Cc1cccc(NC(=O)OCC(CC)(COC(=O)Nc2cccc(NC(=O)OCCOC(=O)C=C)c2C)COC(=O)Nc2cccc(NC(=O)OCCOC(=O)C=C)c2C)c1C.
What is the InChIKey of 2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate?
The InChIKey is HUSQZCZUCIXRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N5O18/c1-8-40(55)64-21-22-67-43(58)27-34-15-12-16-35(31(34)5)50-46(61)70-28-49(11-4,29-71-47(62)53-38-19-13-17-36(32(38)6)51-44(59)68-25-23-65-41(56)9-2)30-72-48(63)54-39-20-14-18-37(33(39)7)52-45(60)69-26-24-66-42(57)10-3/h8-10,12-20H,1-3,11,21-30H2,4-7H3,(H,50,61)(H,51,59)(H,52,60)(H,53,62)(H,54,63).
What are the key properties of 2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate?
2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate has a molecular weight of 1004.01 g/mol, XLogP of 7.42, 26 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate is sourced from PubChem (CID 159481208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).