2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate

C47H56N4O12 — CID 137397383

IUPAC2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(C)COCC(C)OC(=O)Nc3ccc(Cc4ccc(NC(=O)OC(C)COC)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H56N4O12/c1-30(2)43(52)59-29-34(6)63-47(56)51-42-22-14-38(15-23-42)25-37-12-20-41(21-13-37)50-46(55)62-33(5)28-58-27-32(4)61-45(54)49-40-18-10-36(11-19-40)24-35-8-16-39(17-9-35)48-44(53)60-31(3)26-57-7/h8-23,31-34H,1,24-29H2,2-7H3,(H,48,53)(H,49,54)(H,50,55)(H,51,56)
InChIKeyAKCVKEHCASAYSV-UHFFFAOYSA-N
MW868.98 g/mol
LogP9.10
Rot. Bonds21

About 2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate

2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate (PubChem CID 137397383) has the molecular formula C47H56N4O12 and a molecular weight of 868.98 g/mol. Its IUPAC name is 2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
PubChem CID137397383
Molecular FormulaC47H56N4O12
Molecular Weight868.98 g/mol
Exact Mass868.39
IUPAC Name2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(C)COCC(C)OC(=O)Nc3ccc(Cc4ccc(NC(=O)OC(C)COC)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H56N4O12/c1-30(2)43(52)59-29-34(6)63-47(56)51-42-22-14-38(15-23-42)25-37-12-20-41(21-13-37)50-46(55)62-33(5)28-58-27-32(4)61-45(54)49-40-18-10-36(11-19-40)24-35-8-16-39(17-9-35)48-44(53)60-31(3)26-57-7/h8-23,31-34H,1,24-29H2,2-7H3,(H,48,53)(H,49,54)(H,50,55)(H,51,56)
InChIKeyAKCVKEHCASAYSV-UHFFFAOYSA-N
XLogP9.10
TPSA198.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.98
LogP ≤ 59.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 142512779
1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate
CID 88527554
2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 130347168
2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoate;1-methoxypropan-2-yl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
CID 158583848
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
[1-(3-methylbuta-1,3-dien-2-yloxy)-3-phenoxypropan-2-yl] N-[4-[[4-[[1-(3-methylbuta-1,3-dien-2-yloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate
CID 89215929
2-[[(Z)-but-2-en-2-yl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 142512774
2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 153289545
2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58975887
2-[6-(methylamino)hexylcarbamoyloxy]propyl 2-methylprop-2-enoate
CID 154948695
3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate
CID 176863887

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate (CID 137397383) is 2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(C)COCC(C)OC(=O)Nc3ccc(Cc4ccc(NC(=O)OC(C)COC)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate?
The InChIKey is AKCVKEHCASAYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N4O12/c1-30(2)43(52)59-29-34(6)63-47(56)51-42-22-14-38(15-23-42)25-37-12-20-41(21-13-37)50-46(55)62-33(5)28-58-27-32(4)61-45(54)49-40-18-10-36(11-19-40)24-35-8-16-39(17-9-35)48-44(53)60-31(3)26-57-7/h8-23,31-34H,1,24-29H2,2-7H3,(H,48,53)(H,49,54)(H,50,55)(H,51,56).
What are the key properties of 2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate?
2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate has a molecular weight of 868.98 g/mol, XLogP of 9.10, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 137397383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).