[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]-2-(oxiran-2-ylmethoxycarbonyl)pentyl]-(tritio-λ3-iodanylidene)azanium iodide

C88H127I2N5O20 — CID 59715558

IUPAC[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]-2-(oxiran-2-ylmethoxycarbonyl)pentyl]-(tritio-λ3-iodanylidene)azanium iodide
SMILES[3H]/I=[NH+]\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.[I-]
InChIInChI=1S/C88H126IN5O20.HI/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);1H/i89T;
InChIKeyBQUNWOQOFFUUKH-NATQSLIQSA-N
MW1830.82 g/mol
LogP8.51
Rot. Bonds49

About [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]-2-(oxiran-2-ylmethoxycarbonyl)pentyl]-(tritio-λ3-iodanylidene)azanium iodide

[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]-2-(oxiran-2-ylmethoxycarbonyl)pentyl]-(tritio-λ3-iodanylidene)azanium iodide (PubChem CID 59715558) has the molecular formula C88H127I2N5O20 and a molecular weight of 1830.82 g/mol. Its IUPAC name is [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]-2-(oxiran-2-ylmethoxycarbonyl)pentyl]-(tritio-λ3-iodanylidene)azanium iodide.

Molecular Properties

Compound Name[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]-2-(oxiran-2-ylmethoxycarbonyl)pentyl]-(tritio-λ3-iodanylidene)azanium iodide
PubChem CID59715558
Molecular FormulaC88H127I2N5O20
Molecular Weight1830.82 g/mol
Exact Mass1829.72
IUPAC Name[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]-2-(oxiran-2-ylmethoxycarbonyl)pentyl]-(tritio-λ3-iodanylidene)azanium iodide
SMILES[3H]/I=[NH+]\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.[I-]
InChIInChI=1S/C88H126IN5O20.HI/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);1H/i89T;
InChIKeyBQUNWOQOFFUUKH-NATQSLIQSA-N
XLogP8.51
TPSA322.61 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds49
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001830.82
LogP ≤ 58.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

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 [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]-2-(oxiran-2-ylmethoxycarbonyl)pentyl]-(tritio-λ3-iodanylidene)azanium iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]-2-(oxiran-2-ylmethoxycarbonyl)pentyl]-(tritio-λ3-iodanylidene)azanium iodide?
The IUPAC name of [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]-2-(oxiran-2-ylmethoxycarbonyl)pentyl]-(tritio-λ3-iodanylidene)azanium iodide (CID 59715558) is [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]-2-(oxiran-2-ylmethoxycarbonyl)pentyl]-(tritio-λ3-iodanylidene)azanium iodide.
What is the SMILES notation for [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]-2-(oxiran-2-ylmethoxycarbonyl)pentyl]-(tritio-λ3-iodanylidene)azanium iodide?
The canonical SMILES for [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]-2-(oxiran-2-ylmethoxycarbonyl)pentyl]-(tritio-λ3-iodanylidene)azanium iodide is [3H]/I=[NH+]\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.[I-].
What is the InChIKey of [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]-2-(oxiran-2-ylmethoxycarbonyl)pentyl]-(tritio-λ3-iodanylidene)azanium iodide?
The InChIKey is BQUNWOQOFFUUKH-NATQSLIQSA-N. The full InChI is InChI=1S/C88H126IN5O20.HI/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);1H/i89T;.
What are the key properties of [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]-2-(oxiran-2-ylmethoxycarbonyl)pentyl]-(tritio-λ3-iodanylidene)azanium iodide?
[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]-2-(oxiran-2-ylmethoxycarbonyl)pentyl]-(tritio-λ3-iodanylidene)azanium iodide has a molecular weight of 1830.82 g/mol, XLogP of 8.51, 49 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-2-(oxiran-2-ylmethoxycarbonyl)pentyl]-(tritio-λ3-iodanylidene)azanium iodide is sourced from PubChem (CID 59715558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).