oxiran-2-ylmethyl 4-[3-[1-[[2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]-3-[[2-methyl-2-[3-[4-methyl-5-(oxiran-2-ylmethoxy)-5-oxo-4-[[(tritio-λ3-iodanylidene)amino]methyl]pentan-2-yl]phenyl]propanoyl]amino]oxypropoxy]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2-ethyl-2-methylpentanoate

C88H126IN5O20 — CID 59715559

IUPACoxiran-2-ylmethyl 4-[3-[1-[[2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]-3-[[2-methyl-2-[3-[4-methyl-5-(oxiran-2-ylmethoxy)-5-oxo-4-[[(tritio-λ3-iodanylidene)amino]methyl]pentan-2-yl]phenyl]propanoyl]amino]oxypropoxy]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2-ethyl-2-methylpentanoate
SMILES[3H]/I=N/CC(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/C88H126IN5O20/c1-20-84(16,76(99)107-47-68-43-103-68)39-56(4)60-27-23-31-64(35-60)80(8,9)72(95)91-111-52-88(53-112-92-73(96)81(10,11)65-32-24-28-61(36-65)57(5)40-85(17,21-2)77(100)108-48-69-44-104-69,54-113-93-74(97)82(12,13)66-33-25-29-62(37-66)58(6)41-86(18,22-3)78(101)109-49-70-45-105-70)55-114-94-75(98)83(14,15)67-34-26-30-63(38-67)59(7)42-87(19,51-90-89)79(102)110-50-71-46-106-71/h23-38,56-59,68-71,89H,20-22,39-55H2,1-19H3,(H,91,95)(H,92,96)(H,93,97)(H,94,98)/i89T
InChIKeyPMIXZDVXHRHMMD-SNJJNOCTSA-N
MW1702.90 g/mol
LogP13.42
Rot. Bonds49

About oxiran-2-ylmethyl 4-[3-[1-[[2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]-3-[[2-methyl-2-[3-[4-methyl-5-(oxiran-2-ylmethoxy)-5-oxo-4-[[(tritio-λ3-iodanylidene)amino]methyl]pentan-2-yl]phenyl]propanoyl]amino]oxypropoxy]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2-ethyl-2-methylpentanoate

oxiran-2-ylmethyl 4-[3-[1-[[2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]-3-[[2-methyl-2-[3-[4-methyl-5-(oxiran-2-ylmethoxy)-5-oxo-4-[[(tritio-λ3-iodanylidene)amino]methyl]pentan-2-yl]phenyl]propanoyl]amino]oxypropoxy]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2-ethyl-2-methylpentanoate (PubChem CID 59715559) has the molecular formula C88H126IN5O20 and a molecular weight of 1702.90 g/mol. Its IUPAC name is oxiran-2-ylmethyl 4-[3-[1-[[2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]-3-[[2-methyl-2-[3-[4-methyl-5-(oxiran-2-ylmethoxy)-5-oxo-4-[[(tritio-λ3-iodanylidene)amino]methyl]pentan-2-yl]phenyl]propanoyl]amino]oxypropoxy]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2-ethyl-2-methylpentanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 4-[3-[1-[[2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]-3-[[2-methyl-2-[3-[4-methyl-5-(oxiran-2-ylmethoxy)-5-oxo-4-[[(tritio-λ3-iodanylidene)amino]methyl]pentan-2-yl]phenyl]propanoyl]amino]oxypropoxy]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2-ethyl-2-methylpentanoate
PubChem CID59715559
Molecular FormulaC88H126IN5O20
Molecular Weight1702.90 g/mol
Exact Mass1701.81
IUPAC Nameoxiran-2-ylmethyl 4-[3-[1-[[2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]-3-[[2-methyl-2-[3-[4-methyl-5-(oxiran-2-ylmethoxy)-5-oxo-4-[[(tritio-λ3-iodanylidene)amino]methyl]pentan-2-yl]phenyl]propanoyl]amino]oxypropoxy]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2-ethyl-2-methylpentanoate
SMILES[3H]/I=N/CC(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/C88H126IN5O20/c1-20-84(16,76(99)107-47-68-43-103-68)39-56(4)60-27-23-31-64(35-60)80(8,9)72(95)91-111-52-88(53-112-92-73(96)81(10,11)65-32-24-28-61(36-65)57(5)40-85(17,21-2)77(100)108-48-69-44-104-69,54-113-93-74(97)82(12,13)66-33-25-29-62(37-66)58(6)41-86(18,22-3)78(101)109-49-70-45-105-70)55-114-94-75(98)83(14,15)67-34-26-30-63(38-67)59(7)42-87(19,51-90-89)79(102)110-50-71-46-106-71/h23-38,56-59,68-71,89H,20-22,39-55H2,1-19H3,(H,91,95)(H,92,96)(H,93,97)(H,94,98)/i89T
InChIKeyPMIXZDVXHRHMMD-SNJJNOCTSA-N
XLogP13.42
TPSA321.00 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds49
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001702.90
LogP ≤ 513.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze oxiran-2-ylmethyl 4-[3-[1-[[2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]-3-[[2-methyl-2-[3-[4-methyl-5-(oxiran-2-ylmethoxy)-5-oxo-4-[[(tritio-λ3-iodanylidene)amino]methyl]pentan-2-yl]phenyl]propanoyl]amino]oxypropoxy]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2-ethyl-2-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 4-[3-[1-[[2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]-3-[[2-methyl-2-[3-[4-methyl-5-(oxiran-2-ylmethoxy)-5-oxo-4-[[(tritio-λ3-iodanylidene)amino]methyl]pentan-2-yl]phenyl]propanoyl]amino]oxypropoxy]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2-ethyl-2-methylpentanoate?
The IUPAC name of oxiran-2-ylmethyl 4-[3-[1-[[2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]-3-[[2-methyl-2-[3-[4-methyl-5-(oxiran-2-ylmethoxy)-5-oxo-4-[[(tritio-λ3-iodanylidene)amino]methyl]pentan-2-yl]phenyl]propanoyl]amino]oxypropoxy]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2-ethyl-2-methylpentanoate (CID 59715559) is oxiran-2-ylmethyl 4-[3-[1-[[2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]-3-[[2-methyl-2-[3-[4-methyl-5-(oxiran-2-ylmethoxy)-5-oxo-4-[[(tritio-λ3-iodanylidene)amino]methyl]pentan-2-yl]phenyl]propanoyl]amino]oxypropoxy]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2-ethyl-2-methylpentanoate.
What is the SMILES notation for oxiran-2-ylmethyl 4-[3-[1-[[2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]-3-[[2-methyl-2-[3-[4-methyl-5-(oxiran-2-ylmethoxy)-5-oxo-4-[[(tritio-λ3-iodanylidene)amino]methyl]pentan-2-yl]phenyl]propanoyl]amino]oxypropoxy]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2-ethyl-2-methylpentanoate?
The canonical SMILES for oxiran-2-ylmethyl 4-[3-[1-[[2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]-3-[[2-methyl-2-[3-[4-methyl-5-(oxiran-2-ylmethoxy)-5-oxo-4-[[(tritio-λ3-iodanylidene)amino]methyl]pentan-2-yl]phenyl]propanoyl]amino]oxypropoxy]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2-ethyl-2-methylpentanoate is [3H]/I=N/CC(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 4-[3-[1-[[2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]-3-[[2-methyl-2-[3-[4-methyl-5-(oxiran-2-ylmethoxy)-5-oxo-4-[[(tritio-λ3-iodanylidene)amino]methyl]pentan-2-yl]phenyl]propanoyl]amino]oxypropoxy]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2-ethyl-2-methylpentanoate?
The InChIKey is PMIXZDVXHRHMMD-SNJJNOCTSA-N. The full InChI is InChI=1S/C88H126IN5O20/c1-20-84(16,76(99)107-47-68-43-103-68)39-56(4)60-27-23-31-64(35-60)80(8,9)72(95)91-111-52-88(53-112-92-73(96)81(10,11)65-32-24-28-61(36-65)57(5)40-85(17,21-2)77(100)108-48-69-44-104-69,54-113-93-74(97)82(12,13)66-33-25-29-62(37-66)58(6)41-86(18,22-3)78(101)109-49-70-45-105-70)55-114-94-75(98)83(14,15)67-34-26-30-63(38-67)59(7)42-87(19,51-90-89)79(102)110-50-71-46-106-71/h23-38,56-59,68-71,89H,20-22,39-55H2,1-19H3,(H,91,95)(H,92,96)(H,93,97)(H,94,98)/i89T.
What are the key properties of oxiran-2-ylmethyl 4-[3-[1-[[2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]-3-[[2-methyl-2-[3-[4-methyl-5-(oxiran-2-ylmethoxy)-5-oxo-4-[[(tritio-λ3-iodanylidene)amino]methyl]pentan-2-yl]phenyl]propanoyl]amino]oxypropoxy]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2-ethyl-2-methylpentanoate?
oxiran-2-ylmethyl 4-[3-[1-[[2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]-3-[[2-methyl-2-[3-[4-methyl-5-(oxiran-2-ylmethoxy)-5-oxo-4-[[(tritio-λ3-iodanylidene)amino]methyl]pentan-2-yl]phenyl]propanoyl]amino]oxypropoxy]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2-ethyl-2-methylpentanoate has a molecular weight of 1702.90 g/mol, XLogP of 13.42, 49 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 4-[3-[1-[[2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]-3-[[2-methyl-2-[3-[4-methyl-5-(oxiran-2-ylmethoxy)-5-oxo-4-[[(tritio-λ3-iodanylidene)amino]methyl]pentan-2-yl]phenyl]propanoyl]amino]oxypropoxy]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2-ethyl-2-methylpentanoate is sourced from PubChem (CID 59715559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).