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

C30H48N6O12 — CID 18659529

IUPAC[4-[(2S,3R)-3-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)OCN1C(=O)CN([C@H](C)[C@H](C)N2CC(=O)N(COC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)C2)CC1=O
InChIInChI=1S/C30H48N6O12/c1-17(31-27(43)47-29(5,6)7)25(41)45-15-35-21(37)11-33(12-22(35)38)19(3)20(4)34-13-23(39)36(24(40)14-34)16-46-26(42)18(2)32-28(44)48-30(8,9)10/h17-20H,11-16H2,1-10H3,(H,31,43)(H,32,44)/t17-,18-,19-,20+/m0/s1
InChIKeyXWZJUGJNHOZPQP-LWYYNNOASA-N
MW684.74 g/mol
LogP-0.07
Rot. Bonds11

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

[4-[(2S,3R)-3-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 18659529) has the molecular formula C30H48N6O12 and a molecular weight of 684.74 g/mol. Its IUPAC name is [4-[(2S,3R)-3-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[4-[(2S,3R)-3-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID18659529
Molecular FormulaC30H48N6O12
Molecular Weight684.74 g/mol
Exact Mass684.33
IUPAC Name[4-[(2S,3R)-3-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)OCN1C(=O)CN([C@H](C)[C@H](C)N2CC(=O)N(COC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)C2)CC1=O
InChIInChI=1S/C30H48N6O12/c1-17(31-27(43)47-29(5,6)7)25(41)45-15-35-21(37)11-33(12-22(35)38)19(3)20(4)34-13-23(39)36(24(40)14-34)16-46-26(42)18(2)32-28(44)48-30(8,9)10/h17-20H,11-16H2,1-10H3,(H,31,43)(H,32,44)/t17-,18-,19-,20+/m0/s1
InChIKeyXWZJUGJNHOZPQP-LWYYNNOASA-N
XLogP-0.07
TPSA210.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.74
LogP ≤ 5-0.07
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R)-3-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [4-[(2S,3R)-3-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 18659529) is [4-[(2S,3R)-3-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [4-[(2S,3R)-3-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [4-[(2S,3R)-3-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)OCN1C(=O)CN([C@H](C)[C@H](C)N2CC(=O)N(COC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)C2)CC1=O.
What is the InChIKey of [4-[(2S,3R)-3-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is XWZJUGJNHOZPQP-LWYYNNOASA-N. The full InChI is InChI=1S/C30H48N6O12/c1-17(31-27(43)47-29(5,6)7)25(41)45-15-35-21(37)11-33(12-22(35)38)19(3)20(4)34-13-23(39)36(24(40)14-34)16-46-26(42)18(2)32-28(44)48-30(8,9)10/h17-20H,11-16H2,1-10H3,(H,31,43)(H,32,44)/t17-,18-,19-,20+/m0/s1.
What are the key properties of [4-[(2S,3R)-3-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[4-[(2S,3R)-3-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 684.74 g/mol, XLogP of -0.07, 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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 18659529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).