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

C35H39N3O9 — CID 173363266

IUPAC1-ethoxycarbonyloxyethyl 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)OC(C)OC(=O)OCC)CC3)c2)cc1
InChIInChI=1S/C35H39N3O9/c1-4-44-35(42)47-22(2)46-33(40)26-14-17-28(18-15-26)37-32(39)29-20-27(16-19-30(29)43-3)24-10-12-25(13-11-24)31(36)38-34(41)45-21-23-8-6-5-7-9-23/h5-13,16,19-20,22,26,28H,4,14-15,17-18,21H2,1-3H3,(H,37,39)(H2,36,38,41)
InChIKeyASWVDTTUDGDHGD-UHFFFAOYSA-N
MW645.71 g/mol
LogP5.96
Rot. Bonds11

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

1-ethoxycarbonyloxyethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate (PubChem CID 173363266) has the molecular formula C35H39N3O9 and a molecular weight of 645.71 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-ethoxycarbonyloxyethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate
PubChem CID173363266
Molecular FormulaC35H39N3O9
Molecular Weight645.71 g/mol
Exact Mass645.27
IUPAC Name1-ethoxycarbonyloxyethyl 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)OC(C)OC(=O)OCC)CC3)c2)cc1
InChIInChI=1S/C35H39N3O9/c1-4-44-35(42)47-22(2)46-33(40)26-14-17-28(18-15-26)37-32(39)29-20-27(16-19-30(29)43-3)24-10-12-25(13-11-24)31(36)38-34(41)45-21-23-8-6-5-7-9-23/h5-13,16,19-20,22,26,28H,4,14-15,17-18,21H2,1-3H3,(H,37,39)(H2,36,38,41)
InChIKeyASWVDTTUDGDHGD-UHFFFAOYSA-N
XLogP5.96
TPSA162.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.71
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-ethoxycarbonyloxyethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethylpropanoyloxymethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate
CID 173363271
N-cyclopropyl-2-methoxy-5-phenylbenzamide
CID 110406431
[4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate
CID 175306349
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
3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
CID 173363274
(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate
CID 152771225
methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride
CID 156751070
benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate
CID 173250399
2-methoxyethyl N-(benzenecarboximidoyl)carbamate
CID 173285751
5-amino-N-(4-carbamoylcyclohexyl)-2-methoxybenzamide
CID 61125956
ethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate
CID 173316910

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of 1-ethoxycarbonyloxyethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate (CID 173363266) is 1-ethoxycarbonyloxyethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for 1-ethoxycarbonyloxyethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for 1-ethoxycarbonyloxyethyl 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)OC(C)OC(=O)OCC)CC3)c2)cc1.
What is the InChIKey of 1-ethoxycarbonyloxyethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is ASWVDTTUDGDHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O9/c1-4-44-35(42)47-22(2)46-33(40)26-14-17-28(18-15-26)37-32(39)29-20-27(16-19-30(29)43-3)24-10-12-25(13-11-24)31(36)38-34(41)45-21-23-8-6-5-7-9-23/h5-13,16,19-20,22,26,28H,4,14-15,17-18,21H2,1-3H3,(H,37,39)(H2,36,38,41).
What are the key properties of 1-ethoxycarbonyloxyethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate?
1-ethoxycarbonyloxyethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 645.71 g/mol, XLogP of 5.96, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyloxyethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 173363266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).