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

C89H128N4O20 — CID 58864080

IUPACoxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[3-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]propoxy]amino]-1-oxopropan-2-yl]phenyl]pentanoate
SMILESCCC(C)(CC(C)c1cccc(C(C)(C)C(=O)NOCC(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/C89H128N4O20/c1-21-85(17,77(98)106-49-69-45-102-69)41-57(5)61-29-25-33-65(37-61)81(9,10)73(94)90-110-53-89(54-111-91-74(95)82(11,12)66-34-26-30-62(38-66)58(6)42-86(18,22-2)78(99)107-50-70-46-103-70,55-112-92-75(96)83(13,14)67-35-27-31-63(39-67)59(7)43-87(19,23-3)79(100)108-51-71-47-104-71)56-113-93-76(97)84(15,16)68-36-28-32-64(40-68)60(8)44-88(20,24-4)80(101)109-52-72-48-105-72/h25-40,57-60,69-72H,21-24,41-56H2,1-20H3,(H,90,94)(H,91,95)(H,92,96)(H,93,97)
InChIKeyHGCZTUYFIWUBBP-UHFFFAOYSA-N
MW1574.01 g/mol
LogP13.48
Rot. Bonds48

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

oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[3-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]propoxy]amino]-1-oxopropan-2-yl]phenyl]pentanoate (PubChem CID 58864080) has the molecular formula C89H128N4O20 and a molecular weight of 1574.01 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[3-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]propoxy]amino]-1-oxopropan-2-yl]phenyl]pentanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[3-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]propoxy]amino]-1-oxopropan-2-yl]phenyl]pentanoate
PubChem CID58864080
Molecular FormulaC89H128N4O20
Molecular Weight1574.01 g/mol
Exact Mass1572.91
IUPAC Nameoxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[3-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]propoxy]amino]-1-oxopropan-2-yl]phenyl]pentanoate
SMILESCCC(C)(CC(C)c1cccc(C(C)(C)C(=O)NOCC(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/C89H128N4O20/c1-21-85(17,77(98)106-49-69-45-102-69)41-57(5)61-29-25-33-65(37-61)81(9,10)73(94)90-110-53-89(54-111-91-74(95)82(11,12)66-34-26-30-62(38-66)58(6)42-86(18,22-2)78(99)107-50-70-46-103-70,55-112-92-75(96)83(13,14)67-35-27-31-63(39-67)59(7)43-87(19,23-3)79(100)108-51-71-47-104-71)56-113-93-76(97)84(15,16)68-36-28-32-64(40-68)60(8)44-88(20,24-4)80(101)109-52-72-48-105-72/h25-40,57-60,69-72H,21-24,41-56H2,1-20H3,(H,90,94)(H,91,95)(H,92,96)(H,93,97)
InChIKeyHGCZTUYFIWUBBP-UHFFFAOYSA-N
XLogP13.48
TPSA308.64 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds48
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001574.01
LogP ≤ 513.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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-[[3-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]propoxy]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-[[3-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]propoxy]amino]-1-oxopropan-2-yl]phenyl]pentanoate?
The IUPAC name of oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[3-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]propoxy]amino]-1-oxopropan-2-yl]phenyl]pentanoate (CID 58864080) is oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[3-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]propoxy]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-[[3-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]propoxy]amino]-1-oxopropan-2-yl]phenyl]pentanoate?
The canonical SMILES for oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[3-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]propoxy]amino]-1-oxopropan-2-yl]phenyl]pentanoate is CCC(C)(CC(C)c1cccc(C(C)(C)C(=O)NOCC(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-[[3-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]propoxy]amino]-1-oxopropan-2-yl]phenyl]pentanoate?
The InChIKey is HGCZTUYFIWUBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H128N4O20/c1-21-85(17,77(98)106-49-69-45-102-69)41-57(5)61-29-25-33-65(37-61)81(9,10)73(94)90-110-53-89(54-111-91-74(95)82(11,12)66-34-26-30-62(38-66)58(6)42-86(18,22-2)78(99)107-50-70-46-103-70,55-112-92-75(96)83(13,14)67-35-27-31-63(39-67)59(7)43-87(19,23-3)79(100)108-51-71-47-104-71)56-113-93-76(97)84(15,16)68-36-28-32-64(40-68)60(8)44-88(20,24-4)80(101)109-52-72-48-105-72/h25-40,57-60,69-72H,21-24,41-56H2,1-20H3,(H,90,94)(H,91,95)(H,92,96)(H,93,97).
What are the key properties of oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[3-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]propoxy]amino]-1-oxopropan-2-yl]phenyl]pentanoate?
oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[3-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]propoxy]amino]-1-oxopropan-2-yl]phenyl]pentanoate has a molecular weight of 1574.01 g/mol, XLogP of 13.48, 48 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[3-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]propoxy]amino]-1-oxopropan-2-yl]phenyl]pentanoate is sourced from PubChem (CID 58864080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).