3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl N-(6-oxo-5-propyloctyl)carbamate

C29H43N3O7 — CID 58705370

IUPAC3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl N-(6-oxo-5-propyloctyl)carbamate
SMILESCCCC(CCCCNC(=O)OCCCOCC(=O)NCc1ccc(CC(=O)N2CCC2=O)cc1)C(=O)CC
InChIInChI=1S/C29H43N3O7/c1-3-8-24(25(33)4-2)9-5-6-15-30-29(37)39-18-7-17-38-21-26(34)31-20-23-12-10-22(11-13-23)19-28(36)32-16-14-27(32)35/h10-13,24H,3-9,14-21H2,1-2H3,(H,30,37)(H,31,34)
InChIKeyOFSGAUASGKOHHZ-UHFFFAOYSA-N
MW545.68 g/mol
LogP3.30
Rot. Bonds19

About 3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl N-(6-oxo-5-propyloctyl)carbamate

3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl N-(6-oxo-5-propyloctyl)carbamate (PubChem CID 58705370) has the molecular formula C29H43N3O7 and a molecular weight of 545.68 g/mol. Its IUPAC name is 3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl N-(6-oxo-5-propyloctyl)carbamate.

Molecular Properties

Compound Name3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl N-(6-oxo-5-propyloctyl)carbamate
PubChem CID58705370
Molecular FormulaC29H43N3O7
Molecular Weight545.68 g/mol
Exact Mass545.31
IUPAC Name3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl N-(6-oxo-5-propyloctyl)carbamate
SMILESCCCC(CCCCNC(=O)OCCCOCC(=O)NCc1ccc(CC(=O)N2CCC2=O)cc1)C(=O)CC
InChIInChI=1S/C29H43N3O7/c1-3-8-24(25(33)4-2)9-5-6-15-30-29(37)39-18-7-17-38-21-26(34)31-20-23-12-10-22(11-13-23)19-28(36)32-16-14-27(32)35/h10-13,24H,3-9,14-21H2,1-2H3,(H,30,37)(H,31,34)
InChIKeyOFSGAUASGKOHHZ-UHFFFAOYSA-N
XLogP3.30
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl]butanamide
CID 59745823
[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl-[2-[3-[(6-oxo-5-propyloctyl)carbamoylazanidyl]propoxy]acetyl]azanide;bis(rubidium(1+))
CID 58705381
3-[2-[[3-oxo-3-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]propanoyl]amino]ethoxy]propyl N-(5-methyl-6-oxohexyl)carbamate
CID 59745825
[2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl]azanide;rubidium(1+)
CID 59745767
N-(5-methyl-6-oxoheptyl)-2-[2-[N-methyl-3-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]-2-oxoethoxy]acetamide
CID 153099575
N-(3-aminopropyl)-2-[2-[N-(butylcarbamoyl)-4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]-2-oxoethoxy]acetamide
CID 71081998
N-[4-(4-methylphenyl)butyl]-2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetamide
CID 123319122
4-[2-[[4-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]phenyl]methylamino]-2-oxoethoxy]-N-propylbutanamide
CID 59745815
2-(2-aminoethoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 79464439
ethane;N-methylhexan-1-amine;2-(2-oxoethoxy)-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]acetamide;N-pentylacetamide
CID 143668150
3-[[2-[4-[[[2-(3-formamidopropoxy)acetyl]amino]methyl]phenyl]acetyl]amino]-N-methylpropanamide
CID 59745848
1-[3-[4-[4-[2-(4-methyl-3-oxopentoxy)ethoxy]-2-oxobutyl]phenyl]propanoyl]azetidin-2-one
CID 146915048

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl N-(6-oxo-5-propyloctyl)carbamate?
The IUPAC name of 3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl N-(6-oxo-5-propyloctyl)carbamate (CID 58705370) is 3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl N-(6-oxo-5-propyloctyl)carbamate.
What is the SMILES notation for 3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl N-(6-oxo-5-propyloctyl)carbamate?
The canonical SMILES for 3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl N-(6-oxo-5-propyloctyl)carbamate is CCCC(CCCCNC(=O)OCCCOCC(=O)NCc1ccc(CC(=O)N2CCC2=O)cc1)C(=O)CC.
What is the InChIKey of 3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl N-(6-oxo-5-propyloctyl)carbamate?
The InChIKey is OFSGAUASGKOHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O7/c1-3-8-24(25(33)4-2)9-5-6-15-30-29(37)39-18-7-17-38-21-26(34)31-20-23-12-10-22(11-13-23)19-28(36)32-16-14-27(32)35/h10-13,24H,3-9,14-21H2,1-2H3,(H,30,37)(H,31,34).
What are the key properties of 3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl N-(6-oxo-5-propyloctyl)carbamate?
3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl N-(6-oxo-5-propyloctyl)carbamate has a molecular weight of 545.68 g/mol, XLogP of 3.30, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl N-(6-oxo-5-propyloctyl)carbamate is sourced from PubChem (CID 58705370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).