oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[4-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-3,3-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]butyl]amino]-1-oxopropan-2-yl]phenyl]pentanoate

C90H130N4O19 — CID 58760843

IUPACoxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[4-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-3,3-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]butyl]amino]-1-oxopropan-2-yl]phenyl]pentanoate
SMILESCCC(C)(CC(C)c1cccc(C(C)(C)C(=O)NCCC(CONC(=O)C(C)(C)c2cccc(C(C)CC(C)(CC)C(=O)OCC3CO3)c2)(CONC(=O)C(C)(C)c2cccc(C(C)CC(C)(CC)C(=O)OCC3CO3)c2)CONC(=O)C(C)(C)c2cccc(C(C)CC(C)(CC)C(=O)OCC3CO3)c2)c1)C(=O)OCC1CO1
InChIInChI=1S/C90H130N4O19/c1-21-86(17,78(99)107-51-70-47-103-70)43-58(5)62-29-25-33-66(39-62)82(9,10)74(95)91-38-37-90(55-111-92-75(96)83(11,12)67-34-26-30-63(40-67)59(6)44-87(18,22-2)79(100)108-52-71-48-104-71,56-112-93-76(97)84(13,14)68-35-27-31-64(41-68)60(7)45-88(19,23-3)80(101)109-53-72-49-105-72)57-113-94-77(98)85(15,16)69-36-28-32-65(42-69)61(8)46-89(20,24-4)81(102)110-54-73-50-106-73/h25-36,39-42,58-61,70-73H,21-24,37-38,43-57H2,1-20H3,(H,91,95)(H,92,96)(H,93,97)(H,94,98)
InChIKeyMRXCEXJRNGQVAV-UHFFFAOYSA-N
MW1572.04 g/mol
LogP13.94
Rot. Bonds48

About oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[4-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-3,3-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]butyl]amino]-1-oxopropan-2-yl]phenyl]pentanoate

oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[4-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-3,3-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]butyl]amino]-1-oxopropan-2-yl]phenyl]pentanoate (PubChem CID 58760843) has the molecular formula C90H130N4O19 and a molecular weight of 1572.04 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[4-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-3,3-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]butyl]amino]-1-oxopropan-2-yl]phenyl]pentanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[4-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-3,3-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]butyl]amino]-1-oxopropan-2-yl]phenyl]pentanoate
PubChem CID58760843
Molecular FormulaC90H130N4O19
Molecular Weight1572.04 g/mol
Exact Mass1570.93
IUPAC Nameoxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[4-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-3,3-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]butyl]amino]-1-oxopropan-2-yl]phenyl]pentanoate
SMILESCCC(C)(CC(C)c1cccc(C(C)(C)C(=O)NCCC(CONC(=O)C(C)(C)c2cccc(C(C)CC(C)(CC)C(=O)OCC3CO3)c2)(CONC(=O)C(C)(C)c2cccc(C(C)CC(C)(CC)C(=O)OCC3CO3)c2)CONC(=O)C(C)(C)c2cccc(C(C)CC(C)(CC)C(=O)OCC3CO3)c2)c1)C(=O)OCC1CO1
InChIInChI=1S/C90H130N4O19/c1-21-86(17,78(99)107-51-70-47-103-70)43-58(5)62-29-25-33-66(39-62)82(9,10)74(95)91-38-37-90(55-111-92-75(96)83(11,12)67-34-26-30-63(40-67)59(6)44-87(18,22-2)79(100)108-52-71-48-104-71,56-112-93-76(97)84(13,14)68-35-27-31-64(41-68)60(7)45-88(19,23-3)80(101)109-53-72-49-105-72)57-113-94-77(98)85(15,16)69-36-28-32-65(42-69)61(8)46-89(20,24-4)81(102)110-54-73-50-106-73/h25-36,39-42,58-61,70-73H,21-24,37-38,43-57H2,1-20H3,(H,91,95)(H,92,96)(H,93,97)(H,94,98)
InChIKeyMRXCEXJRNGQVAV-UHFFFAOYSA-N
XLogP13.94
TPSA299.41 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds48
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001572.04
LogP ≤ 513.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[4-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-3,3-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]butyl]amino]-1-oxopropan-2-yl]phenyl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[4-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-3,3-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]butyl]amino]-1-oxopropan-2-yl]phenyl]pentanoate?
The IUPAC name of oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[4-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-3,3-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]butyl]amino]-1-oxopropan-2-yl]phenyl]pentanoate (CID 58760843) is oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[4-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-3,3-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]butyl]amino]-1-oxopropan-2-yl]phenyl]pentanoate.
What is the SMILES notation for oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[4-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-3,3-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]butyl]amino]-1-oxopropan-2-yl]phenyl]pentanoate?
The canonical SMILES for oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[4-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-3,3-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]butyl]amino]-1-oxopropan-2-yl]phenyl]pentanoate is CCC(C)(CC(C)c1cccc(C(C)(C)C(=O)NCCC(CONC(=O)C(C)(C)c2cccc(C(C)CC(C)(CC)C(=O)OCC3CO3)c2)(CONC(=O)C(C)(C)c2cccc(C(C)CC(C)(CC)C(=O)OCC3CO3)c2)CONC(=O)C(C)(C)c2cccc(C(C)CC(C)(CC)C(=O)OCC3CO3)c2)c1)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[4-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-3,3-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]butyl]amino]-1-oxopropan-2-yl]phenyl]pentanoate?
The InChIKey is MRXCEXJRNGQVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H130N4O19/c1-21-86(17,78(99)107-51-70-47-103-70)43-58(5)62-29-25-33-66(39-62)82(9,10)74(95)91-38-37-90(55-111-92-75(96)83(11,12)67-34-26-30-63(40-67)59(6)44-87(18,22-2)79(100)108-52-71-48-104-71,56-112-93-76(97)84(13,14)68-35-27-31-64(41-68)60(7)45-88(19,23-3)80(101)109-53-72-49-105-72)57-113-94-77(98)85(15,16)69-36-28-32-65(42-69)61(8)46-89(20,24-4)81(102)110-54-73-50-106-73/h25-36,39-42,58-61,70-73H,21-24,37-38,43-57H2,1-20H3,(H,91,95)(H,92,96)(H,93,97)(H,94,98).
What are the key properties of oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[4-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-3,3-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]butyl]amino]-1-oxopropan-2-yl]phenyl]pentanoate?
oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[4-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-3,3-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]butyl]amino]-1-oxopropan-2-yl]phenyl]pentanoate has a molecular weight of 1572.04 g/mol, XLogP of 13.94, 48 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[4-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-3,3-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]butyl]amino]-1-oxopropan-2-yl]phenyl]pentanoate is sourced from PubChem (CID 58760843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).