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

C51H62N6O18 — CID 126540939

IUPAC2-[[3-[2,2-bis[[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)Nc1cccc(NC(=O)OCC(CC)(COC(=O)Nc2cccc(NC(=O)OCCOC(=O)C(=C)C)c2C)COC(=O)Nc2cccc(NC(=O)OCCOC(=O)C(=C)C)c2C)c1C
InChIInChI=1S/C51H62N6O18/c1-11-51(27-73-48(64)55-39-18-12-15-36(33(39)8)52-45(61)70-24-21-67-42(58)30(2)3,28-74-49(65)56-40-19-13-16-37(34(40)9)53-46(62)71-25-22-68-43(59)31(4)5)29-75-50(66)57-41-20-14-17-38(35(41)10)54-47(63)72-26-23-69-44(60)32(6)7/h12-20H,2,4,6,11,21-29H2,1,3,5,7-10H3,(H,52,61)(H,53,62)(H,54,63)(H,55,64)(H,56,65)(H,57,66)
InChIKeyNSICTLSNFROGSA-UHFFFAOYSA-N
MW1047.08 g/mol
LogP9.06
Rot. Bonds25

About 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

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 (PubChem CID 126540939) has the molecular formula C51H62N6O18 and a molecular weight of 1047.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[3-[2,2-bis[[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID126540939
Molecular FormulaC51H62N6O18
Molecular Weight1047.08 g/mol
Exact Mass1046.41
IUPAC Name2-[[3-[2,2-bis[[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)Nc1cccc(NC(=O)OCC(CC)(COC(=O)Nc2cccc(NC(=O)OCCOC(=O)C(=C)C)c2C)COC(=O)Nc2cccc(NC(=O)OCCOC(=O)C(=C)C)c2C)c1C
InChIInChI=1S/C51H62N6O18/c1-11-51(27-73-48(64)55-39-18-12-15-36(33(39)8)52-45(61)70-24-21-67-42(58)30(2)3,28-74-49(65)56-40-19-13-16-37(34(40)9)53-46(62)71-25-22-68-43(59)31(4)5)29-75-50(66)57-41-20-14-17-38(35(41)10)54-47(63)72-26-23-69-44(60)32(6)7/h12-20H,2,4,6,11,21-29H2,1,3,5,7-10H3,(H,52,61)(H,53,62)(H,54,63)(H,55,64)(H,56,65)(H,57,66)
InChIKeyNSICTLSNFROGSA-UHFFFAOYSA-N
XLogP9.06
TPSA308.88 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001047.08
LogP ≤ 59.06
H-Bond Donors ≤ 56
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-[[3-[2,2-bis[[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate with MolForge

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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-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate
CID 159481208
2-[(3-methylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 164980144
3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate
CID 102438467
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene
CID 67914765
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-[(4-ethylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 155719005
benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate
CID 67276535
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174897902
[2-(ethylcarbamoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 134452927
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-hydroxyethyl N-(2,3-dimethylphenyl)carbamate
CID 79345225

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCOC(=O)Nc1cccc(NC(=O)OCC(CC)(COC(=O)Nc2cccc(NC(=O)OCCOC(=O)C(=C)C)c2C)COC(=O)Nc2cccc(NC(=O)OCCOC(=O)C(=C)C)c2C)c1C.
What is the InChIKey of 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?
The InChIKey is NSICTLSNFROGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N6O18/c1-11-51(27-73-48(64)55-39-18-12-15-36(33(39)8)52-45(61)70-24-21-67-42(58)30(2)3,28-74-49(65)56-40-19-13-16-37(34(40)9)53-46(62)71-25-22-68-43(59)31(4)5)29-75-50(66)57-41-20-14-17-38(35(41)10)54-47(63)72-26-23-69-44(60)32(6)7/h12-20H,2,4,6,11,21-29H2,1,3,5,7-10H3,(H,52,61)(H,53,62)(H,54,63)(H,55,64)(H,56,65)(H,57,66).
What are the key properties of 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?
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 has a molecular weight of 1047.08 g/mol, XLogP of 9.06, 25 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126540939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).