[4-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate

C48H68N6O12 — CID 54020752

IUPAC[4-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
SMILESCC(C(C)N1CC(=O)N(COC(=O)C(CCCCc2ccccc2)NC(=O)OC(C)(C)C)C(=O)C1)N1CC(=O)N(COC(=O)C(CCCCc2ccccc2)NC(=O)OC(C)(C)C)C(=O)C1
InChIInChI=1S/C48H68N6O12/c1-33(51-27-39(55)53(40(56)28-51)31-63-43(59)37(49-45(61)65-47(3,4)5)25-17-15-23-35-19-11-9-12-20-35)34(2)52-29-41(57)54(42(58)30-52)32-64-44(60)38(50-46(62)66-48(6,7)8)26-18-16-24-36-21-13-10-14-22-36/h9-14,19-22,33-34,37-38H,15-18,23-32H2,1-8H3,(H,49,61)(H,50,62)
InChIKeyKYTFCRNZPPXXBA-UHFFFAOYSA-N
MW921.10 g/mol
LogP4.72
Rot. Bonds21

About [4-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate

[4-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate (PubChem CID 54020752) has the molecular formula C48H68N6O12 and a molecular weight of 921.10 g/mol. Its IUPAC name is [4-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate.

Molecular Properties

Compound Name[4-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
PubChem CID54020752
Molecular FormulaC48H68N6O12
Molecular Weight921.10 g/mol
Exact Mass920.49
IUPAC Name[4-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
SMILESCC(C(C)N1CC(=O)N(COC(=O)C(CCCCc2ccccc2)NC(=O)OC(C)(C)C)C(=O)C1)N1CC(=O)N(COC(=O)C(CCCCc2ccccc2)NC(=O)OC(C)(C)C)C(=O)C1
InChIInChI=1S/C48H68N6O12/c1-33(51-27-39(55)53(40(56)28-51)31-63-43(59)37(49-45(61)65-47(3,4)5)25-17-15-23-35-19-11-9-12-20-35)34(2)52-29-41(57)54(42(58)30-52)32-64-44(60)38(50-46(62)66-48(6,7)8)26-18-16-24-36-21-13-10-14-22-36/h9-14,19-22,33-34,37-38H,15-18,23-32H2,1-8H3,(H,49,61)(H,50,62)
InChIKeyKYTFCRNZPPXXBA-UHFFFAOYSA-N
XLogP4.72
TPSA210.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.10
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate?
The IUPAC name of [4-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate (CID 54020752) is [4-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate.
What is the SMILES notation for [4-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate?
The canonical SMILES for [4-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate is CC(C(C)N1CC(=O)N(COC(=O)C(CCCCc2ccccc2)NC(=O)OC(C)(C)C)C(=O)C1)N1CC(=O)N(COC(=O)C(CCCCc2ccccc2)NC(=O)OC(C)(C)C)C(=O)C1.
What is the InChIKey of [4-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate?
The InChIKey is KYTFCRNZPPXXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N6O12/c1-33(51-27-39(55)53(40(56)28-51)31-63-43(59)37(49-45(61)65-47(3,4)5)25-17-15-23-35-19-11-9-12-20-35)34(2)52-29-41(57)54(42(58)30-52)32-64-44(60)38(50-46(62)66-48(6,7)8)26-18-16-24-36-21-13-10-14-22-36/h9-14,19-22,33-34,37-38H,15-18,23-32H2,1-8H3,(H,49,61)(H,50,62).
What are the key properties of [4-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate?
[4-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate has a molecular weight of 921.10 g/mol, XLogP of 4.72, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate is sourced from PubChem (CID 54020752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).