CID 59945390

C32H36N3O10 — CID 59945390

IUPAC—
SMILESCNOCc1cc(-c2ccc(C(=O)O)c(C(=O)Nc3cc([CH]C(=O)OCCOC(=O)C(C)C)cc(NC)c3)c2)ccc1COO
InChIInChI=1S/C32H36N3O10/c1-19(2)32(40)43-10-9-42-29(36)13-20-11-25(33-3)16-26(12-20)35-30(37)28-15-22(7-8-27(28)31(38)39)21-5-6-23(18-45-41)24(14-21)17-44-34-4/h5-8,11-16,19,33-34,41H,9-10,17-18H2,1-4H3,(H,35,37)(H,38,39)
InChIKeyOGVOEYCAXGPNTA-UHFFFAOYSA-N
MW622.65 g/mol
LogP4.28
Rot. Bonds16

About CID 59945390

CID 59945390 (PubChem CID 59945390) has the molecular formula C32H36N3O10 and a molecular weight of 622.65 g/mol.

Molecular Properties

Compound NameCID 59945390
PubChem CID59945390
Molecular FormulaC32H36N3O10
Molecular Weight622.65 g/mol
Exact Mass622.24
IUPAC Name—
SMILESCNOCc1cc(-c2ccc(C(=O)O)c(C(=O)Nc3cc([CH]C(=O)OCCOC(=O)C(C)C)cc(NC)c3)c2)ccc1COO
InChIInChI=1S/C32H36N3O10/c1-19(2)32(40)43-10-9-42-29(36)13-20-11-25(33-3)16-26(12-20)35-30(37)28-15-22(7-8-27(28)31(38)39)21-5-6-23(18-45-41)24(14-21)17-44-34-4/h5-8,11-16,19,33-34,41H,9-10,17-18H2,1-4H3,(H,35,37)(H,38,39)
InChIKeyOGVOEYCAXGPNTA-UHFFFAOYSA-N
XLogP4.28
TPSA181.75 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 54.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

butane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methoxymethyl)phenyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-(methylamino)-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid
CID 159699864
2-[[3-(2-acetyloxyethoxycarbonyl)-5-ethylphenyl]carbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid
CID 54232591
3-[[3-aminopropyl(dimethyl)silyl]oxy-dimethylsilyl]propan-1-amine;4-[3,4-bis(hydroperoxymethyl)phenyl]phthalic acid;butane;2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propylcarbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid;2-[(3,5-diaminophenyl)carbamoylamino]ethyl 2-methylpropanoate;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[3-methyl-5-[2-(2-methylpropanoyloxy)ethylcarbamoylamino]phenyl]carbamoyl]benzoic acid;4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid
CID 158574002
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59935884
2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 59935918
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
CID 59936076
2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid
CID 20733347
2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59936014
2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
CID 59935807
2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 59936011
2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid
CID 59936194
formaldehyde;2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 159699815

Frequently Asked Questions

What is the IUPAC name of CID 59945390?
The IUPAC name of CID 59945390 (CID 59945390) is not available.
What is the SMILES notation for CID 59945390?
The canonical SMILES for CID 59945390 is CNOCc1cc(-c2ccc(C(=O)O)c(C(=O)Nc3cc([CH]C(=O)OCCOC(=O)C(C)C)cc(NC)c3)c2)ccc1COO.
What is the InChIKey of CID 59945390?
The InChIKey is OGVOEYCAXGPNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N3O10/c1-19(2)32(40)43-10-9-42-29(36)13-20-11-25(33-3)16-26(12-20)35-30(37)28-15-22(7-8-27(28)31(38)39)21-5-6-23(18-45-41)24(14-21)17-44-34-4/h5-8,11-16,19,33-34,41H,9-10,17-18H2,1-4H3,(H,35,37)(H,38,39).
What are the key properties of CID 59945390?
CID 59945390 has a molecular weight of 622.65 g/mol, XLogP of 4.28, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59945390 is sourced from PubChem (CID 59945390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).