[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 2-(hydroxymethyl)-2-methyl-3-[2-methyl-2-[(4-methylphenyl)methoxy]propanoyl]oxypropanoate

C34H47N3O10 — CID 137162944

IUPAC[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 2-(hydroxymethyl)-2-methyl-3-[2-methyl-2-[(4-methylphenyl)methoxy]propanoyl]oxypropanoate
SMILESCc1ccc(COC(C)(C)C(=O)OCC(C)(CO)C(=O)Oc2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C34H47N3O10/c1-22-11-13-23(14-12-22)19-44-33(8,9)26(39)43-21-34(10,20-38)27(40)45-25-17-15-24(16-18-25)35-28(36-29(41)46-31(2,3)4)37-30(42)47-32(5,6)7/h11-18,38H,19-21H2,1-10H3,(H2,35,36,37,41,42)
InChIKeyROKYDUWRIGDJJK-UHFFFAOYSA-N
MW657.76 g/mol
LogP5.47
Rot. Bonds10

About [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 2-(hydroxymethyl)-2-methyl-3-[2-methyl-2-[(4-methylphenyl)methoxy]propanoyl]oxypropanoate

[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 2-(hydroxymethyl)-2-methyl-3-[2-methyl-2-[(4-methylphenyl)methoxy]propanoyl]oxypropanoate (PubChem CID 137162944) has the molecular formula C34H47N3O10 and a molecular weight of 657.76 g/mol. Its IUPAC name is [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 2-(hydroxymethyl)-2-methyl-3-[2-methyl-2-[(4-methylphenyl)methoxy]propanoyl]oxypropanoate.

Molecular Properties

Compound Name[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 2-(hydroxymethyl)-2-methyl-3-[2-methyl-2-[(4-methylphenyl)methoxy]propanoyl]oxypropanoate
PubChem CID137162944
Molecular FormulaC34H47N3O10
Molecular Weight657.76 g/mol
Exact Mass657.33
IUPAC Name[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 2-(hydroxymethyl)-2-methyl-3-[2-methyl-2-[(4-methylphenyl)methoxy]propanoyl]oxypropanoate
SMILESCc1ccc(COC(C)(C)C(=O)OCC(C)(CO)C(=O)Oc2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C34H47N3O10/c1-22-11-13-23(14-12-22)19-44-33(8,9)26(39)43-21-34(10,20-38)27(40)45-25-17-15-24(16-18-25)35-28(36-29(41)46-31(2,3)4)37-30(42)47-32(5,6)7/h11-18,38H,19-21H2,1-10H3,(H2,35,36,37,41,42)
InChIKeyROKYDUWRIGDJJK-UHFFFAOYSA-N
XLogP5.47
TPSA171.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.76
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 135404284
[4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate
CID 161448070
(4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933604
[4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933603
[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate
CID 142432157
[4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 135480420
carbon dioxide;(2-chloro-4-methylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 176547419
methyl 2-[(4-methoxyphenyl)methoxy]-2-methylpropanoate
CID 59570909
tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 170781635
azane;[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate;4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoic acid;hydrate
CID 159849351
[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136611459
[3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 88981222

Frequently Asked Questions

What is the IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 2-(hydroxymethyl)-2-methyl-3-[2-methyl-2-[(4-methylphenyl)methoxy]propanoyl]oxypropanoate?
The IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 2-(hydroxymethyl)-2-methyl-3-[2-methyl-2-[(4-methylphenyl)methoxy]propanoyl]oxypropanoate (CID 137162944) is [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 2-(hydroxymethyl)-2-methyl-3-[2-methyl-2-[(4-methylphenyl)methoxy]propanoyl]oxypropanoate.
What is the SMILES notation for [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 2-(hydroxymethyl)-2-methyl-3-[2-methyl-2-[(4-methylphenyl)methoxy]propanoyl]oxypropanoate?
The canonical SMILES for [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 2-(hydroxymethyl)-2-methyl-3-[2-methyl-2-[(4-methylphenyl)methoxy]propanoyl]oxypropanoate is Cc1ccc(COC(C)(C)C(=O)OCC(C)(CO)C(=O)Oc2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 2-(hydroxymethyl)-2-methyl-3-[2-methyl-2-[(4-methylphenyl)methoxy]propanoyl]oxypropanoate?
The InChIKey is ROKYDUWRIGDJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O10/c1-22-11-13-23(14-12-22)19-44-33(8,9)26(39)43-21-34(10,20-38)27(40)45-25-17-15-24(16-18-25)35-28(36-29(41)46-31(2,3)4)37-30(42)47-32(5,6)7/h11-18,38H,19-21H2,1-10H3,(H2,35,36,37,41,42).
What are the key properties of [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 2-(hydroxymethyl)-2-methyl-3-[2-methyl-2-[(4-methylphenyl)methoxy]propanoyl]oxypropanoate?
[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 2-(hydroxymethyl)-2-methyl-3-[2-methyl-2-[(4-methylphenyl)methoxy]propanoyl]oxypropanoate has a molecular weight of 657.76 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 2-(hydroxymethyl)-2-methyl-3-[2-methyl-2-[(4-methylphenyl)methoxy]propanoyl]oxypropanoate is sourced from PubChem (CID 137162944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).