[3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate

C41H67N7O12 — CID 164850320

IUPAC[3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OC(C)C(COC(=O)C(=C)C)OC(=O)NCCC(C)(C)CC(C)CNC(=O)OC(C)COC(=O)NCCC(C)(C)CC(C)CNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C41H67N7O12/c1-13-33(50)59-30(8)31(24-56-34(51)25(2)3)60-38(54)43-17-15-41(11,12)20-27(5)22-45-39(55)58-29(7)23-57-37(53)42-16-14-40(9,10)19-26(4)21-44-36(52)48-35-46-28(6)18-32(49)47-35/h13,18,26-27,29-31H,1-2,14-17,19-24H2,3-12H3,(H,42,53)(H,43,54)(H,45,55)(H3,44,46,47,48,49,52)
InChIKeyIGEWGZCLHPQSGU-UHFFFAOYSA-N
MW850.02 g/mol
LogP5.26
Rot. Bonds25

About [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate

[3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate (PubChem CID 164850320) has the molecular formula C41H67N7O12 and a molecular weight of 850.02 g/mol. Its IUPAC name is [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate
PubChem CID164850320
Molecular FormulaC41H67N7O12
Molecular Weight850.02 g/mol
Exact Mass849.48
IUPAC Name[3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OC(C)C(COC(=O)C(=C)C)OC(=O)NCCC(C)(C)CC(C)CNC(=O)OC(C)COC(=O)NCCC(C)(C)CC(C)CNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C41H67N7O12/c1-13-33(50)59-30(8)31(24-56-34(51)25(2)3)60-38(54)43-17-15-41(11,12)20-27(5)22-45-39(55)58-29(7)23-57-37(53)42-16-14-40(9,10)19-26(4)21-44-36(52)48-35-46-28(6)18-32(49)47-35/h13,18,26-27,29-31H,1-2,14-17,19-24H2,3-12H3,(H,42,53)(H,43,54)(H,45,55)(H3,44,46,47,48,49,52)
InChIKeyIGEWGZCLHPQSGU-UHFFFAOYSA-N
XLogP5.26
TPSA254.47 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500850.02
LogP ≤ 55.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamic acid
CID 156874767
2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 123156302
methyl N-[3-[4-[ethyl-[2-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]amino]-2-methylanilino]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]carbamate
CID 136599271
[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl 2-methylpropanoate
CID 135965731
1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139249156
2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58975887
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate
CID 137304335
2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate
CID 156874776
2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 101153803
[2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid
CID 88880716
1-[15-methyl-12-(3-methylbutyl)-4-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-8-[7-methyl-4-(3-methylbutyl)octyl]hexadecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 136742141
2-(hexylcarbamoyloxy)propyl 2-methylprop-2-enoate
CID 122555611

Frequently Asked Questions

What is the IUPAC name of [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate?
The IUPAC name of [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate (CID 164850320) is [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate is C=CC(=O)OC(C)C(COC(=O)C(=C)C)OC(=O)NCCC(C)(C)CC(C)CNC(=O)OC(C)COC(=O)NCCC(C)(C)CC(C)CNC(=O)Nc1nc(C)cc(=O)[nH]1.
What is the InChIKey of [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate?
The InChIKey is IGEWGZCLHPQSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H67N7O12/c1-13-33(50)59-30(8)31(24-56-34(51)25(2)3)60-38(54)43-17-15-41(11,12)20-27(5)22-45-39(55)58-29(7)23-57-37(53)42-16-14-40(9,10)19-26(4)21-44-36(52)48-35-46-28(6)18-32(49)47-35/h13,18,26-27,29-31H,1-2,14-17,19-24H2,3-12H3,(H,42,53)(H,43,54)(H,45,55)(H3,44,46,47,48,49,52).
What are the key properties of [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate?
[3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate has a molecular weight of 850.02 g/mol, XLogP of 5.26, 25 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 164850320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).