methyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate

C27H33ClN4O4 — CID 10697113

IUPACmethyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(c2cccc(Cl)c2)C(C)(C)C(=O)N2CCC(CC(=O)OC)CC2)cc1
InChIInChI=1S/C27H33ClN4O4/c1-27(2,26(35)32-13-11-17(12-14-32)15-22(33)36-3)23(20-5-4-6-21(28)16-20)31-25(34)19-9-7-18(8-10-19)24(29)30/h4-10,16-17,23H,11-15H2,1-3H3,(H3,29,30)(H,31,34)
InChIKeyDJOPWLJYPOBMJJ-UHFFFAOYSA-N
MW513.04 g/mol
LogP3.92
Rot. Bonds8

About methyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate

methyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate (PubChem CID 10697113) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is methyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate
PubChem CID10697113
Molecular FormulaC27H33ClN4O4
Molecular Weight513.04 g/mol
Exact Mass512.22
IUPAC Namemethyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(c2cccc(Cl)c2)C(C)(C)C(=O)N2CCC(CC(=O)OC)CC2)cc1
InChIInChI=1S/C27H33ClN4O4/c1-27(2,26(35)32-13-11-17(12-14-32)15-22(33)36-3)23(20-5-4-6-21(28)16-20)31-25(34)19-9-7-18(8-10-19)24(29)30/h4-10,16-17,23H,11-15H2,1-3H3,(H3,29,30)(H,31,34)
InChIKeyDJOPWLJYPOBMJJ-UHFFFAOYSA-N
XLogP3.92
TPSA125.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate with MolForge

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Related Compounds

2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid
CID 10580443
2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid
CID 10745059
2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid
CID 22941985
methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
CID 19419661
methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate
CID 19391523
methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride
CID 67576280
methyl 2-[1-(2-chlorobenzoyl)piperidin-4-yl]acetate
CID 142714825
ethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate
CID 10116150
tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10530090
methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
CID 10276641
pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
CID 67879973
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate (CID 10697113) is methyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate is [H]/N=C(\N)c1ccc(C(=O)NC(c2cccc(Cl)c2)C(C)(C)C(=O)N2CCC(CC(=O)OC)CC2)cc1.
What is the InChIKey of methyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate?
The InChIKey is DJOPWLJYPOBMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O4/c1-27(2,26(35)32-13-11-17(12-14-32)15-22(33)36-3)23(20-5-4-6-21(28)16-20)31-25(34)19-9-7-18(8-10-19)24(29)30/h4-10,16-17,23H,11-15H2,1-3H3,(H3,29,30)(H,31,34).
What are the key properties of methyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate?
methyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate has a molecular weight of 513.04 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 10697113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).