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

C31H52N4O4 — CID 70067672

IUPAC2-[2-[2-[di(propan-2-yl)amino]ethyl-ethylamino]-2-oxoethoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
SMILESCCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)C1OCC(=O)N(CC)CCN(C(C)C)C(C)C)c1ccc(C)cc1
InChIInChI=1S/C31H52N4O4/c1-10-14-26(25-17-15-24(9)16-18-25)32-30(38)35-28(37)31(11-2,12-3)29(35)39-21-27(36)33(13-4)19-20-34(22(5)6)23(7)8/h15-18,22-23,26,29H,10-14,19-21H2,1-9H3,(H,32,38)/t26-,29?/m1/s1
InChIKeyVLPTZXALQNTOBX-QZWVJJBASA-N
MW544.78 g/mol
LogP5.50
Rot. Bonds15

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

2-[2-[2-[di(propan-2-yl)amino]ethyl-ethylamino]-2-oxoethoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide (PubChem CID 70067672) has the molecular formula C31H52N4O4 and a molecular weight of 544.78 g/mol. Its IUPAC name is 2-[2-[2-[di(propan-2-yl)amino]ethyl-ethylamino]-2-oxoethoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide.

Molecular Properties

Compound Name2-[2-[2-[di(propan-2-yl)amino]ethyl-ethylamino]-2-oxoethoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
PubChem CID70067672
Molecular FormulaC31H52N4O4
Molecular Weight544.78 g/mol
Exact Mass544.40
IUPAC Name2-[2-[2-[di(propan-2-yl)amino]ethyl-ethylamino]-2-oxoethoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
SMILESCCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)C1OCC(=O)N(CC)CCN(C(C)C)C(C)C)c1ccc(C)cc1
InChIInChI=1S/C31H52N4O4/c1-10-14-26(25-17-15-24(9)16-18-25)32-30(38)35-28(37)31(11-2,12-3)29(35)39-21-27(36)33(13-4)19-20-34(22(5)6)23(7)8/h15-18,22-23,26,29H,10-14,19-21H2,1-9H3,(H,32,38)/t26-,29?/m1/s1
InChIKeyVLPTZXALQNTOBX-QZWVJJBASA-N
XLogP5.50
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[di(propan-2-yl)amino]ethyl-ethylamino]-2-oxoethoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
The IUPAC name of 2-[2-[2-[di(propan-2-yl)amino]ethyl-ethylamino]-2-oxoethoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide (CID 70067672) is 2-[2-[2-[di(propan-2-yl)amino]ethyl-ethylamino]-2-oxoethoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide.
What is the SMILES notation for 2-[2-[2-[di(propan-2-yl)amino]ethyl-ethylamino]-2-oxoethoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
The canonical SMILES for 2-[2-[2-[di(propan-2-yl)amino]ethyl-ethylamino]-2-oxoethoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide is CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)C1OCC(=O)N(CC)CCN(C(C)C)C(C)C)c1ccc(C)cc1.
What is the InChIKey of 2-[2-[2-[di(propan-2-yl)amino]ethyl-ethylamino]-2-oxoethoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
The InChIKey is VLPTZXALQNTOBX-QZWVJJBASA-N. The full InChI is InChI=1S/C31H52N4O4/c1-10-14-26(25-17-15-24(9)16-18-25)32-30(38)35-28(37)31(11-2,12-3)29(35)39-21-27(36)33(13-4)19-20-34(22(5)6)23(7)8/h15-18,22-23,26,29H,10-14,19-21H2,1-9H3,(H,32,38)/t26-,29?/m1/s1.
What are the key properties of 2-[2-[2-[di(propan-2-yl)amino]ethyl-ethylamino]-2-oxoethoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
2-[2-[2-[di(propan-2-yl)amino]ethyl-ethylamino]-2-oxoethoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide has a molecular weight of 544.78 g/mol, XLogP of 5.50, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[di(propan-2-yl)amino]ethyl-ethylamino]-2-oxoethoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide is sourced from PubChem (CID 70067672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).