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

C52H63N5O18 — CID 157116650

IUPAC2-[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
SMILESC=C(C)C(=O)OCCOC(=O)Cc1cccc(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/C52H63N5O18/c1-11-52(28-73-49(64)53-38-16-12-15-37(34(38)8)27-43(58)67-21-22-68-44(59)31(2)3,29-74-50(65)56-41-19-13-17-39(35(41)9)54-47(62)71-25-23-69-45(60)32(4)5)30-75-51(66)57-42-20-14-18-40(36(42)10)55-48(63)72-26-24-70-46(61)33(6)7/h12-20H,2,4,6,11,21-30H2,1,3,5,7-10H3,(H,53,64)(H,54,62)(H,55,63)(H,56,65)(H,57,66)
InChIKeyLRAJSUXYKFOCJY-UHFFFAOYSA-N
MW1046.09 g/mol
LogP8.59
Rot. Bonds26

About 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

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 (PubChem CID 157116650) has the molecular formula C52H63N5O18 and a molecular weight of 1046.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157116650
Molecular FormulaC52H63N5O18
Molecular Weight1046.09 g/mol
Exact Mass1045.42
IUPAC Name2-[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
SMILESC=C(C)C(=O)OCCOC(=O)Cc1cccc(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/C52H63N5O18/c1-11-52(28-73-49(64)53-38-16-12-15-37(34(38)8)27-43(58)67-21-22-68-44(59)31(2)3,29-74-50(65)56-41-19-13-17-39(35(41)9)54-47(62)71-25-23-69-45(60)32(4)5)30-75-51(66)57-42-20-14-18-40(36(42)10)55-48(63)72-26-24-70-46(61)33(6)7/h12-20H,2,4,6,11,21-30H2,1,3,5,7-10H3,(H,53,64)(H,54,62)(H,55,63)(H,56,65)(H,57,66)
InChIKeyLRAJSUXYKFOCJY-UHFFFAOYSA-N
XLogP8.59
TPSA296.85 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.09
LogP ≤ 58.59
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-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

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
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-[2-[3-[3,5-bis[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate
CID 157116649
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
tris(2-[(2-methylphenoxy)methyl]oxirane);2-[[4-[2-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane;2-[[4-[2-[4-[4-[2-[4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane;oxiran-2-ylmethyl 2-[3-[2,2-bis[[2-methyl-3-(oxiran-2-ylmethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetate;propane
CID 161013370
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-[(4-ethylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 155719005
2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate
CID 165046610
(2-ethylphenyl)methyl 2-methylprop-2-enoate
CID 22748890
benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate
CID 67276535

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCOC(=O)Cc1cccc(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-[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?
The InChIKey is LRAJSUXYKFOCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63N5O18/c1-11-52(28-73-49(64)53-38-16-12-15-37(34(38)8)27-43(58)67-21-22-68-44(59)31(2)3,29-74-50(65)56-41-19-13-17-39(35(41)9)54-47(62)71-25-23-69-45(60)32(4)5)30-75-51(66)57-42-20-14-18-40(36(42)10)55-48(63)72-26-24-70-46(61)33(6)7/h12-20H,2,4,6,11,21-30H2,1,3,5,7-10H3,(H,53,64)(H,54,62)(H,55,63)(H,56,65)(H,57,66).
What are the key properties of 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?
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 has a molecular weight of 1046.09 g/mol, XLogP of 8.59, 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-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 157116650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).