2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate

C30H44N2O8 — CID 122597647

IUPAC2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)OC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OC(CC)COC(=O)C(=C)C)c1
InChIInChI=1S/C30H44N2O8/c1-11-23(17-37-25(33)19(3)4)39-27(35)31-29(7,8)21-14-13-15-22(16-21)30(9,10)32-28(36)40-24(12-2)18-38-26(34)20(5)6/h13-16,23-24H,3,5,11-12,17-18H2,1-2,4,6-10H3,(H,31,35)(H,32,36)
InChIKeyAQKFEESFWOSOQS-UHFFFAOYSA-N
MW560.69 g/mol
LogP5.41
Rot. Bonds14

About 2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate

2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate (PubChem CID 122597647) has the molecular formula C30H44N2O8 and a molecular weight of 560.69 g/mol. Its IUPAC name is 2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate
PubChem CID122597647
Molecular FormulaC30H44N2O8
Molecular Weight560.69 g/mol
Exact Mass560.31
IUPAC Name2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)OC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OC(CC)COC(=O)C(=C)C)c1
InChIInChI=1S/C30H44N2O8/c1-11-23(17-37-25(33)19(3)4)39-27(35)31-29(7,8)21-14-13-15-22(16-21)30(9,10)32-28(36)40-24(12-2)18-38-26(34)20(5)6/h13-16,23-24H,3,5,11-12,17-18H2,1-2,4,6-10H3,(H,31,35)(H,32,36)
InChIKeyAQKFEESFWOSOQS-UHFFFAOYSA-N
XLogP5.41
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
CID 122597571
[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]-3-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] 2-methylprop-2-enoate
CID 139759670
2-[2-[3-[2-(methoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 176797628
[3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate
CID 15734519
[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]-4-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]butyl] N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917556
butan-2-yl N-[2-(3-methylphenyl)propan-2-yl]carbamate
CID 20658639
1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate
CID 23370738
2-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917557
2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 22967201
2-methoxypropyl N-[2-[3-(2-acetamidopropan-2-yl)phenyl]propan-2-yl]carbamate
CID 59102822
propan-2-yl N-[2-(3-ethenylphenyl)propan-2-yl]carbamate
CID 141340360
2-dimethylsilyloxybutyl 2-methylprop-2-enoate
CID 123902003

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate (CID 122597647) is 2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CC)OC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OC(CC)COC(=O)C(=C)C)c1.
What is the InChIKey of 2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate?
The InChIKey is AQKFEESFWOSOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O8/c1-11-23(17-37-25(33)19(3)4)39-27(35)31-29(7,8)21-14-13-15-22(16-21)30(9,10)32-28(36)40-24(12-2)18-38-26(34)20(5)6/h13-16,23-24H,3,5,11-12,17-18H2,1-2,4,6-10H3,(H,31,35)(H,32,36).
What are the key properties of 2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate?
2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate has a molecular weight of 560.69 g/mol, XLogP of 5.41, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 122597647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).