hydroxy-[6-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-nitrooxy-6-oxohexan-2-yl]oxy-oxoazanium

C48H52N7O9+ — CID 90877560

IUPAChydroxy-[6-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-nitrooxy-6-oxohexan-2-yl]oxy-oxoazanium
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N(Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1)C(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)O
InChIInChI=1S/C48H52N7O9/c1-34(2)44(46(57)63-47(3,4)5)52(43(56)27-17-24-40(64-55(60)61)33-62-54(58)59)32-35-28-30-36(31-29-35)41-25-15-16-26-42(41)45-49-51-53(50-45)48(37-18-9-6-10-19-37,38-20-11-7-12-21-38)39-22-13-8-14-23-39/h6-16,18-23,25-26,28-31,34,40,44H,17,24,27,32-33H2,1-5H3,(H,60,61)/q+1/t40?,44-/m0/s1
InChIKeyDXCRJYABPBMQTN-NYVKZFPQSA-N
MW870.98 g/mol
LogP8.39
Rot. Bonds20

About hydroxy-[6-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-nitrooxy-6-oxohexan-2-yl]oxy-oxoazanium

hydroxy-[6-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-nitrooxy-6-oxohexan-2-yl]oxy-oxoazanium (PubChem CID 90877560) has the molecular formula C48H52N7O9+ and a molecular weight of 870.98 g/mol. Its IUPAC name is hydroxy-[6-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-nitrooxy-6-oxohexan-2-yl]oxy-oxoazanium.

Molecular Properties

Compound Namehydroxy-[6-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-nitrooxy-6-oxohexan-2-yl]oxy-oxoazanium
PubChem CID90877560
Molecular FormulaC48H52N7O9+
Molecular Weight870.98 g/mol
Exact Mass870.38
IUPAC Namehydroxy-[6-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-nitrooxy-6-oxohexan-2-yl]oxy-oxoazanium
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N(Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1)C(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)O
InChIInChI=1S/C48H52N7O9/c1-34(2)44(46(57)63-47(3,4)5)52(43(56)27-17-24-40(64-55(60)61)33-62-54(58)59)32-35-28-30-36(31-29-35)41-25-15-16-26-42(41)45-49-51-53(50-45)48(37-18-9-6-10-19-37,38-20-11-7-12-21-38)39-22-13-8-14-23-39/h6-16,18-23,25-26,28-31,34,40,44H,17,24,27,32-33H2,1-5H3,(H,60,61)/q+1/t40?,44-/m0/s1
InChIKeyDXCRJYABPBMQTN-NYVKZFPQSA-N
XLogP8.39
TPSA192.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.98
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[6-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-nitrooxy-6-oxohexan-2-yl]oxy-oxoazanium?
The IUPAC name of hydroxy-[6-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-nitrooxy-6-oxohexan-2-yl]oxy-oxoazanium (CID 90877560) is hydroxy-[6-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-nitrooxy-6-oxohexan-2-yl]oxy-oxoazanium.
What is the SMILES notation for hydroxy-[6-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-nitrooxy-6-oxohexan-2-yl]oxy-oxoazanium?
The canonical SMILES for hydroxy-[6-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-nitrooxy-6-oxohexan-2-yl]oxy-oxoazanium is CC(C)[C@@H](C(=O)OC(C)(C)C)N(Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1)C(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)O.
What is the InChIKey of hydroxy-[6-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-nitrooxy-6-oxohexan-2-yl]oxy-oxoazanium?
The InChIKey is DXCRJYABPBMQTN-NYVKZFPQSA-N. The full InChI is InChI=1S/C48H52N7O9/c1-34(2)44(46(57)63-47(3,4)5)52(43(56)27-17-24-40(64-55(60)61)33-62-54(58)59)32-35-28-30-36(31-29-35)41-25-15-16-26-42(41)45-49-51-53(50-45)48(37-18-9-6-10-19-37,38-20-11-7-12-21-38)39-22-13-8-14-23-39/h6-16,18-23,25-26,28-31,34,40,44H,17,24,27,32-33H2,1-5H3,(H,60,61)/q+1/t40?,44-/m0/s1.
What are the key properties of hydroxy-[6-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-nitrooxy-6-oxohexan-2-yl]oxy-oxoazanium?
hydroxy-[6-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-nitrooxy-6-oxohexan-2-yl]oxy-oxoazanium has a molecular weight of 870.98 g/mol, XLogP of 8.39, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[6-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-nitrooxy-6-oxohexan-2-yl]oxy-oxoazanium is sourced from PubChem (CID 90877560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).