2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid

C22H39N3O4 — CID 28959836

IUPAC2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid
SMILESCC(=O)N1CCCN(CC[C@H]2CN(C(=O)CC(C)(C)C)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C22H39N3O4/c1-17(26)24-9-5-8-23(12-13-24)10-6-19-16-25(20(27)15-22(2,3)4)11-7-18(19)14-21(28)29/h18-19H,5-16H2,1-4H3,(H,28,29)/t18-,19-/m0/s1
InChIKeyKLPZBKVRTBBYOZ-OALUTQOASA-N
MW409.57 g/mol
LogP2.31
Rot. Bonds6

About 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid (PubChem CID 28959836) has the molecular formula C22H39N3O4 and a molecular weight of 409.57 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid
PubChem CID28959836
Molecular FormulaC22H39N3O4
Molecular Weight409.57 g/mol
Exact Mass409.29
IUPAC Name2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid
SMILESCC(=O)N1CCCN(CC[C@H]2CN(C(=O)CC(C)(C)C)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C22H39N3O4/c1-17(26)24-9-5-8-23(12-13-24)10-6-19-16-25(20(27)15-22(2,3)4)11-7-18(19)14-21(28)29/h18-19H,5-16H2,1-4H3,(H,28,29)/t18-,19-/m0/s1
InChIKeyKLPZBKVRTBBYOZ-OALUTQOASA-N
XLogP2.31
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid (CID 28959836) is 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid is CC(=O)N1CCCN(CC[C@H]2CN(C(=O)CC(C)(C)C)CC[C@H]2CC(=O)O)CC1.
What is the InChIKey of 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid?
The InChIKey is KLPZBKVRTBBYOZ-OALUTQOASA-N. The full InChI is InChI=1S/C22H39N3O4/c1-17(26)24-9-5-8-23(12-13-24)10-6-19-16-25(20(27)15-22(2,3)4)11-7-18(19)14-21(28)29/h18-19H,5-16H2,1-4H3,(H,28,29)/t18-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid has a molecular weight of 409.57 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).