methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2,6-dimethylbenzoyl]amino]prop-2-enoate

C33H39N5O5Si — CID 70029291

IUPACmethyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2,6-dimethylbenzoyl]amino]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc2n[nH]nc2c1)NC(=O)c1c(C)cc(C(=O)NCc2cccc(O[Si](C)(C)C(C)(C)C)c2)cc1C
InChIInChI=1S/C33H39N5O5Si/c1-20-14-24(30(39)34-19-23-10-9-11-25(16-23)43-44(7,8)33(3,4)5)15-21(2)29(20)31(40)35-28(32(41)42-6)18-22-12-13-26-27(17-22)37-38-36-26/h9-18H,19H2,1-8H3,(H,34,39)(H,35,40)(H,36,37,38)/b28-18-
InChIKeyNFXQBRRZCBYZRY-VEILYXNESA-N
MW613.79 g/mol
LogP5.83
Rot. Bonds9

About methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2,6-dimethylbenzoyl]amino]prop-2-enoate

methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2,6-dimethylbenzoyl]amino]prop-2-enoate (PubChem CID 70029291) has the molecular formula C33H39N5O5Si and a molecular weight of 613.79 g/mol. Its IUPAC name is methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2,6-dimethylbenzoyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2,6-dimethylbenzoyl]amino]prop-2-enoate
PubChem CID70029291
Molecular FormulaC33H39N5O5Si
Molecular Weight613.79 g/mol
Exact Mass613.27
IUPAC Namemethyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2,6-dimethylbenzoyl]amino]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc2n[nH]nc2c1)NC(=O)c1c(C)cc(C(=O)NCc2cccc(O[Si](C)(C)C(C)(C)C)c2)cc1C
InChIInChI=1S/C33H39N5O5Si/c1-20-14-24(30(39)34-19-23-10-9-11-25(16-23)43-44(7,8)33(3,4)5)15-21(2)29(20)31(40)35-28(32(41)42-6)18-22-12-13-26-27(17-22)37-38-36-26/h9-18H,19H2,1-8H3,(H,34,39)(H,35,40)(H,36,37,38)/b28-18-
InChIKeyNFXQBRRZCBYZRY-VEILYXNESA-N
XLogP5.83
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.79
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2,6-dimethylbenzoyl]amino]prop-2-enoate with MolForge

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Related Compounds

3-(2H-benzotriazol-5-yl)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]prop-2-enoic acid
CID 91321300
methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate
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5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate
CID 158191953
N-[(3-phenylmethoxyphenyl)methyl]-2H-benzotriazole-5-carboxamide
CID 60515368
methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylamino]acetate
CID 59524403
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N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-propanoyl-4-(trifluoromethyl)thiophene-2-carboxamide
CID 123379153
3-amino-N-[(3-methoxyphenyl)methyl]-4-methylbenzamide
CID 60873375
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2,6-dimethylbenzoyl]amino]prop-2-enoate?
The IUPAC name of methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2,6-dimethylbenzoyl]amino]prop-2-enoate (CID 70029291) is methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2,6-dimethylbenzoyl]amino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2,6-dimethylbenzoyl]amino]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2,6-dimethylbenzoyl]amino]prop-2-enoate is COC(=O)/C(=C/c1ccc2n[nH]nc2c1)NC(=O)c1c(C)cc(C(=O)NCc2cccc(O[Si](C)(C)C(C)(C)C)c2)cc1C.
What is the InChIKey of methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2,6-dimethylbenzoyl]amino]prop-2-enoate?
The InChIKey is NFXQBRRZCBYZRY-VEILYXNESA-N. The full InChI is InChI=1S/C33H39N5O5Si/c1-20-14-24(30(39)34-19-23-10-9-11-25(16-23)43-44(7,8)33(3,4)5)15-21(2)29(20)31(40)35-28(32(41)42-6)18-22-12-13-26-27(17-22)37-38-36-26/h9-18H,19H2,1-8H3,(H,34,39)(H,35,40)(H,36,37,38)/b28-18-.
What are the key properties of methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2,6-dimethylbenzoyl]amino]prop-2-enoate?
methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2,6-dimethylbenzoyl]amino]prop-2-enoate has a molecular weight of 613.79 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2,6-dimethylbenzoyl]amino]prop-2-enoate is sourced from PubChem (CID 70029291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).