[4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C28H44N6O12 — CID 54154688

IUPAC[4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC[C@H]([C@H](C)N1CC(=O)N(COC(=O)CNC(=O)OC(C)(C)C)C(=O)C1)N1CC(=O)N(COC(=O)CNC(=O)OC(C)(C)C)C(=O)C1
InChIInChI=1S/C28H44N6O12/c1-17(31-11-19(35)33(20(36)12-31)15-43-23(39)9-29-25(41)45-27(3,4)5)18(2)32-13-21(37)34(22(38)14-32)16-44-24(40)10-30-26(42)46-28(6,7)8/h17-18H,9-16H2,1-8H3,(H,29,41)(H,30,42)/t17-,18+
InChIKeyOKFBPUFNQHUKGW-HDICACEKSA-N
MW656.69 g/mol
LogP-0.84
Rot. Bonds11

About [4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 54154688) has the molecular formula C28H44N6O12 and a molecular weight of 656.69 g/mol. Its IUPAC name is [4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID54154688
Molecular FormulaC28H44N6O12
Molecular Weight656.69 g/mol
Exact Mass656.30
IUPAC Name[4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC[C@H]([C@H](C)N1CC(=O)N(COC(=O)CNC(=O)OC(C)(C)C)C(=O)C1)N1CC(=O)N(COC(=O)CNC(=O)OC(C)(C)C)C(=O)C1
InChIInChI=1S/C28H44N6O12/c1-17(31-11-19(35)33(20(36)12-31)15-43-23(39)9-29-25(41)45-27(3,4)5)18(2)32-13-21(37)34(22(38)14-32)16-44-24(40)10-30-26(42)46-28(6,7)8/h17-18H,9-16H2,1-8H3,(H,29,41)(H,30,42)/t17-,18+
InChIKeyOKFBPUFNQHUKGW-HDICACEKSA-N
XLogP-0.84
TPSA210.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.69
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 54154688) is [4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is C[C@H]([C@H](C)N1CC(=O)N(COC(=O)CNC(=O)OC(C)(C)C)C(=O)C1)N1CC(=O)N(COC(=O)CNC(=O)OC(C)(C)C)C(=O)C1.
What is the InChIKey of [4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is OKFBPUFNQHUKGW-HDICACEKSA-N. The full InChI is InChI=1S/C28H44N6O12/c1-17(31-11-19(35)33(20(36)12-31)15-43-23(39)9-29-25(41)45-27(3,4)5)18(2)32-13-21(37)34(22(38)14-32)16-44-24(40)10-30-26(42)46-28(6,7)8/h17-18H,9-16H2,1-8H3,(H,29,41)(H,30,42)/t17-,18+.
What are the key properties of [4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 656.69 g/mol, XLogP of -0.84, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 54154688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).