3,3-diethyl-2-[2-[2-[ethyl(2-methoxyethyl)amino]ethyl-propan-2-ylamino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide

C31H52N4O5 — CID 70066692

IUPAC3,3-diethyl-2-[2-[2-[ethyl(2-methoxyethyl)amino]ethyl-propan-2-ylamino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
SMILESCCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)C1OCC(=O)N(CCN(CC)CCOC)C(C)C)c1ccc(C)cc1
InChIInChI=1S/C31H52N4O5/c1-9-13-26(25-16-14-24(7)15-17-25)32-30(38)35-28(37)31(10-2,11-3)29(35)40-22-27(36)34(23(5)6)19-18-33(12-4)20-21-39-8/h14-17,23,26,29H,9-13,18-22H2,1-8H3,(H,32,38)/t26-,29?/m1/s1
InChIKeyXYTYCRYPTASTDZ-QZWVJJBASA-N
MW560.78 g/mol
LogP4.74
Rot. Bonds17

About 3,3-diethyl-2-[2-[2-[ethyl(2-methoxyethyl)amino]ethyl-propan-2-ylamino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide

3,3-diethyl-2-[2-[2-[ethyl(2-methoxyethyl)amino]ethyl-propan-2-ylamino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide (PubChem CID 70066692) has the molecular formula C31H52N4O5 and a molecular weight of 560.78 g/mol. Its IUPAC name is 3,3-diethyl-2-[2-[2-[ethyl(2-methoxyethyl)amino]ethyl-propan-2-ylamino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide.

Molecular Properties

Compound Name3,3-diethyl-2-[2-[2-[ethyl(2-methoxyethyl)amino]ethyl-propan-2-ylamino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
PubChem CID70066692
Molecular FormulaC31H52N4O5
Molecular Weight560.78 g/mol
Exact Mass560.39
IUPAC Name3,3-diethyl-2-[2-[2-[ethyl(2-methoxyethyl)amino]ethyl-propan-2-ylamino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
SMILESCCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)C1OCC(=O)N(CCN(CC)CCOC)C(C)C)c1ccc(C)cc1
InChIInChI=1S/C31H52N4O5/c1-9-13-26(25-16-14-24(7)15-17-25)32-30(38)35-28(37)31(10-2,11-3)29(35)40-22-27(36)34(23(5)6)19-18-33(12-4)20-21-39-8/h14-17,23,26,29H,9-13,18-22H2,1-8H3,(H,32,38)/t26-,29?/m1/s1
InChIKeyXYTYCRYPTASTDZ-QZWVJJBASA-N
XLogP4.74
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.78
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-2-[2-[2-[ethyl(2-methoxyethyl)amino]ethyl-propan-2-ylamino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
The IUPAC name of 3,3-diethyl-2-[2-[2-[ethyl(2-methoxyethyl)amino]ethyl-propan-2-ylamino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide (CID 70066692) is 3,3-diethyl-2-[2-[2-[ethyl(2-methoxyethyl)amino]ethyl-propan-2-ylamino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide.
What is the SMILES notation for 3,3-diethyl-2-[2-[2-[ethyl(2-methoxyethyl)amino]ethyl-propan-2-ylamino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
The canonical SMILES for 3,3-diethyl-2-[2-[2-[ethyl(2-methoxyethyl)amino]ethyl-propan-2-ylamino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide is CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)C1OCC(=O)N(CCN(CC)CCOC)C(C)C)c1ccc(C)cc1.
What is the InChIKey of 3,3-diethyl-2-[2-[2-[ethyl(2-methoxyethyl)amino]ethyl-propan-2-ylamino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
The InChIKey is XYTYCRYPTASTDZ-QZWVJJBASA-N. The full InChI is InChI=1S/C31H52N4O5/c1-9-13-26(25-16-14-24(7)15-17-25)32-30(38)35-28(37)31(10-2,11-3)29(35)40-22-27(36)34(23(5)6)19-18-33(12-4)20-21-39-8/h14-17,23,26,29H,9-13,18-22H2,1-8H3,(H,32,38)/t26-,29?/m1/s1.
What are the key properties of 3,3-diethyl-2-[2-[2-[ethyl(2-methoxyethyl)amino]ethyl-propan-2-ylamino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
3,3-diethyl-2-[2-[2-[ethyl(2-methoxyethyl)amino]ethyl-propan-2-ylamino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide has a molecular weight of 560.78 g/mol, XLogP of 4.74, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-2-[2-[2-[ethyl(2-methoxyethyl)amino]ethyl-propan-2-ylamino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide is sourced from PubChem (CID 70066692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).