(2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid

C24H40N4O6 — CID 10054212

IUPAC(2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCN(C)CC3)[C@H]2C(=O)O)CC1)C(C)C
InChIInChI=1S/C24H40N4O6/c1-15(2)20(16(3)4)34-24(33)27-12-10-26(11-13-27)23(32)28-19(22(30)31)18(21(28)29)14-17-6-8-25(5)9-7-17/h15-20H,6-14H2,1-5H3,(H,30,31)/t18-,19+/m1/s1
InChIKeyBRAZABXDTTVCPX-MOPGFXCFSA-N
MW480.61 g/mol
LogP2.18
Rot. Bonds6

About (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 10054212) has the molecular formula C24H40N4O6 and a molecular weight of 480.61 g/mol. Its IUPAC name is (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID10054212
Molecular FormulaC24H40N4O6
Molecular Weight480.61 g/mol
Exact Mass480.29
IUPAC Name(2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCN(C)CC3)[C@H]2C(=O)O)CC1)C(C)C
InChIInChI=1S/C24H40N4O6/c1-15(2)20(16(3)4)34-24(33)27-12-10-26(11-13-27)23(32)28-19(22(30)31)18(21(28)29)14-17-6-8-25(5)9-7-17/h15-20H,6-14H2,1-5H3,(H,30,31)/t18-,19+/m1/s1
InChIKeyBRAZABXDTTVCPX-MOPGFXCFSA-N
XLogP2.18
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid (CID 10054212) is (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid is CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCN(C)CC3)[C@H]2C(=O)O)CC1)C(C)C.
What is the InChIKey of (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is BRAZABXDTTVCPX-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H40N4O6/c1-15(2)20(16(3)4)34-24(33)27-12-10-26(11-13-27)23(32)28-19(22(30)31)18(21(28)29)14-17-6-8-25(5)9-7-17/h15-20H,6-14H2,1-5H3,(H,30,31)/t18-,19+/m1/s1.
What are the key properties of (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 480.61 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 10054212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).