3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate

C32H35N3O7 — CID 173363274

IUPAC3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(-c2ccc(CC(=O)NCCC(=O)OCOC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H35N3O7/c1-32(2,3)30(38)42-21-41-28(37)17-18-34-27(36)19-22-9-11-24(12-10-22)25-13-15-26(16-14-25)29(33)35-31(39)40-20-23-7-5-4-6-8-23/h4-16H,17-21H2,1-3H3,(H,34,36)(H2,33,35,39)
InChIKeyZIOSQCGMBDUMQP-UHFFFAOYSA-N
MW573.65 g/mol
LogP4.74
Rot. Bonds11

About 3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate

3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate (PubChem CID 173363274) has the molecular formula C32H35N3O7 and a molecular weight of 573.65 g/mol. Its IUPAC name is 3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
PubChem CID173363274
Molecular FormulaC32H35N3O7
Molecular Weight573.65 g/mol
Exact Mass573.25
IUPAC Name3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(-c2ccc(CC(=O)NCCC(=O)OCOC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H35N3O7/c1-32(2,3)30(38)42-21-41-28(37)17-18-34-27(36)19-22-9-11-24(12-10-22)25-13-15-26(16-14-25)29(33)35-31(39)40-20-23-7-5-4-6-8-23/h4-16H,17-21H2,1-3H3,(H,34,36)(H2,33,35,39)
InChIKeyZIOSQCGMBDUMQP-UHFFFAOYSA-N
XLogP4.74
TPSA143.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2,2-dimethylpropanoyloxymethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate
CID 173363271
benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate
CID 173250399
benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride
CID 156750733
benzyl N-(2-benzofuran-5-carboximidoyl)carbamate
CID 140970983
(4-phenylphenyl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 7826713
tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate
CID 139672023
ethyl 2-[4-(phenylmethoxycarbonylcarbamoyl)phenyl]acetate
CID 70059375
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride
CID 156751070
2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid
CID 139662112
2-methoxyethyl N-(benzenecarboximidoyl)carbamate
CID 173285751
benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 140513391

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate (CID 173363274) is 3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate is [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(-c2ccc(CC(=O)NCCC(=O)OCOC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of 3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate?
The InChIKey is ZIOSQCGMBDUMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O7/c1-32(2,3)30(38)42-21-41-28(37)17-18-34-27(36)19-22-9-11-24(12-10-22)25-13-15-26(16-14-25)29(33)35-31(39)40-20-23-7-5-4-6-8-23/h4-16H,17-21H2,1-3H3,(H,34,36)(H2,33,35,39).
What are the key properties of 3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate?
3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate has a molecular weight of 573.65 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 173363274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).