2,2-dimethylpropanoyloxymethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate

C36H41N3O8 — CID 173363271

IUPAC2,2-dimethylpropanoyloxymethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(-c2ccc(OC)c(C(=O)NC3CCC(C(=O)OCOC(=O)C(C)(C)C)CC3)c2)cc1
InChIInChI=1S/C36H41N3O8/c1-36(2,3)34(42)47-22-46-33(41)26-14-17-28(18-15-26)38-32(40)29-20-27(16-19-30(29)44-4)24-10-12-25(13-11-24)31(37)39-35(43)45-21-23-8-6-5-7-9-23/h5-13,16,19-20,26,28H,14-15,17-18,21-22H2,1-4H3,(H,38,40)(H2,37,39,43)
InChIKeyVZNSCPKRMKBAEW-UHFFFAOYSA-N
MW643.74 g/mol
LogP5.99
Rot. Bonds10

About 2,2-dimethylpropanoyloxymethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate

2,2-dimethylpropanoyloxymethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate (PubChem CID 173363271) has the molecular formula C36H41N3O8 and a molecular weight of 643.74 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate
PubChem CID173363271
Molecular FormulaC36H41N3O8
Molecular Weight643.74 g/mol
Exact Mass643.29
IUPAC Name2,2-dimethylpropanoyloxymethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(-c2ccc(OC)c(C(=O)NC3CCC(C(=O)OCOC(=O)C(C)(C)C)CC3)c2)cc1
InChIInChI=1S/C36H41N3O8/c1-36(2,3)34(42)47-22-46-33(41)26-14-17-28(18-15-26)38-32(40)29-20-27(16-19-30(29)44-4)24-10-12-25(13-11-24)31(37)39-35(43)45-21-23-8-6-5-7-9-23/h5-13,16,19-20,26,28H,14-15,17-18,21-22H2,1-4H3,(H,38,40)(H2,37,39,43)
InChIKeyVZNSCPKRMKBAEW-UHFFFAOYSA-N
XLogP5.99
TPSA153.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethoxycarbonyloxyethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate
CID 173363266
3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
CID 173363274
N-cyclopropyl-2-methoxy-5-phenylbenzamide
CID 110406431
benzyl N-(2-benzofuran-5-carboximidoyl)carbamate
CID 140970983
methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 19419469
[4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate
CID 175306349
methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride
CID 156751070
5-tert-butyl-N-cyclopropyl-2-methoxybenzamide
CID 110761313
benzyl N-[(2-methoxybenzoyl)amino]carbamate
CID 4935888
benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride
CID 156750733
5-amino-N-(4-carbamoylcyclohexyl)-2-methoxybenzamide
CID 61125956
5-[3,4-bis(phenylmethoxy)phenyl]-N-cyclopropylthiophene-2-carboxamide
CID 25131160

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate (CID 173363271) is 2,2-dimethylpropanoyloxymethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate is [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(-c2ccc(OC)c(C(=O)NC3CCC(C(=O)OCOC(=O)C(C)(C)C)CC3)c2)cc1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is VZNSCPKRMKBAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O8/c1-36(2,3)34(42)47-22-46-33(41)26-14-17-28(18-15-26)38-32(40)29-20-27(16-19-30(29)44-4)24-10-12-25(13-11-24)31(37)39-35(43)45-21-23-8-6-5-7-9-23/h5-13,16,19-20,26,28H,14-15,17-18,21-22H2,1-4H3,(H,38,40)(H2,37,39,43).
What are the key properties of 2,2-dimethylpropanoyloxymethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate?
2,2-dimethylpropanoyloxymethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 643.74 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 173363271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).