4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid

C30H41N3O5 — CID 57077287

IUPAC4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid
SMILESCCC[C@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)O)c(CCN(C)C)c1)c1ccc(C)cc1
InChIInChI=1S/C30H41N3O5/c1-7-10-25(21-13-11-20(4)12-14-21)31-29(37)33-27(36)30(8-2,9-3)28(33)38-23-15-16-24(26(34)35)22(19-23)17-18-32(5)6/h11-16,19,25,28H,7-10,17-18H2,1-6H3,(H,31,37)(H,34,35)/t25-,28-/m0/s1
InChIKeyUKSWJYGQDLEUBD-LSYYVWMOSA-N
MW523.67 g/mol
LogP5.40
Rot. Bonds12

About 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid

4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid (PubChem CID 57077287) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid
PubChem CID57077287
Molecular FormulaC30H41N3O5
Molecular Weight523.67 g/mol
Exact Mass523.30
IUPAC Name4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid
SMILESCCC[C@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)O)c(CCN(C)C)c1)c1ccc(C)cc1
InChIInChI=1S/C30H41N3O5/c1-7-10-25(21-13-11-20(4)12-14-21)31-29(37)33-27(36)30(8-2,9-3)28(33)38-23-15-16-24(26(34)35)22(19-23)17-18-32(5)6/h11-16,19,25,28H,7-10,17-18H2,1-6H3,(H,31,37)(H,34,35)/t25-,28-/m0/s1
InChIKeyUKSWJYGQDLEUBD-LSYYVWMOSA-N
XLogP5.40
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid?
The IUPAC name of 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid (CID 57077287) is 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid is CCC[C@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)O)c(CCN(C)C)c1)c1ccc(C)cc1.
What is the InChIKey of 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid?
The InChIKey is UKSWJYGQDLEUBD-LSYYVWMOSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-7-10-25(21-13-11-20(4)12-14-21)31-29(37)33-27(36)30(8-2,9-3)28(33)38-23-15-16-24(26(34)35)22(19-23)17-18-32(5)6/h11-16,19,25,28H,7-10,17-18H2,1-6H3,(H,31,37)(H,34,35)/t25-,28-/m0/s1.
What are the key properties of 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid?
4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid has a molecular weight of 523.67 g/mol, XLogP of 5.40, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid is sourced from PubChem (CID 57077287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).