4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

C116H127Cl3N22O13 — CID 160756401

About 4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 160756401) has the molecular formula C116H127Cl3N22O13 and a molecular weight of 2143.79 g/mol. Its IUPAC name is 4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 160756401
• Molecular Formula: C116H127Cl3N22O13
• Molecular Weight: 2143.79 g/mol
• Exact Mass: 2140.90
• IUPAC Name: 4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1c1ncc(-c2cccnc2)[nH]1.O=C(O)C1CCC(CC(=O)C2C(C3CCCCC3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)CC1.O=C(O)c1ccc(CC(=O)C2C(C3CCCCC3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.[H]/N=C(\N)N1CCC(C(=O)N2CCCC(c3ccccc3)C2C(=O)Cc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C30H38ClN5O4.C30H32ClN5O4.C29H25ClN8O.C27H32N4O4/c2*31-24-13-14-26(36-19-32-33-34-36)23(18-24)12-15-28(38)35-16-4-7-25(21-5-2-1-3-6-21)29(35)27(37)17-20-8-10-22(11-9-20)30(39)40;30-23-11-12-26(38-19-33-35-36-38)21(16-23)10-13-27(39)37-15-5-9-24(20-6-2-1-3-7-20)28(37)29-32-18-25(34-29)22-8-4-14-31-17-22;28-27(29)30-15-12-20(13-16-30)25(33)31-14-4-7-22(19-5-2-1-3-6-19)24(31)23(32)17-18-8-10-21(11-9-18)26(34)35/h12-15,18-22,25,29H,1-11,16-17H2,(H,39,40);8-15,18-19,21,25,29H,1-7,16-17H2,(H,39,40);1-4,6-8,10-14,16-19,24,28H,5,9,15H2,(H,32,34);1-3,5-6,8-11,20,22,24H,4,7,12-17H2,(H3,28,29)(H,34,35)/b2*15-12+;13-10+
• InChIKey: RXMKEKPZDNOKQR-NRXPYWPPSA-N
• XLogP: 18.53
• TPSA: 469.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2143.79
LogP ≤ 5	18.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 160756401) is 4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1c1ncc(-c2cccnc2)[nH]1.O=C(O)C1CCC(CC(=O)C2C(C3CCCCC3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)CC1.O=C(O)c1ccc(CC(=O)C2C(C3CCCCC3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.[H]/N=C(\N)N1CCC(C(=O)N2CCCC(c3ccccc3)C2C(=O)Cc2ccc(C(=O)O)cc2)CC1.

What is the InChIKey of 4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

The InChIKey is RXMKEKPZDNOKQR-NRXPYWPPSA-N. The full InChI is InChI=1S/C30H38ClN5O4.C30H32ClN5O4.C29H25ClN8O.C27H32N4O4/c2*31-24-13-14-26(36-19-32-33-34-36)23(18-24)12-15-28(38)35-16-4-7-25(21-5-2-1-3-6-21)29(35)27(37)17-20-8-10-22(11-9-20)30(39)40;30-23-11-12-26(38-19-33-35-36-38)21(16-23)10-13-27(39)37-15-5-9-24(20-6-2-1-3-7-20)28(37)29-32-18-25(34-29)22-8-4-14-31-17-22;28-27(29)30-15-12-20(13-16-30)25(33)31-14-4-7-22(19-5-2-1-3-6-19)24(31)23(32)17-18-8-10-21(11-9-18)26(34)35/h12-15,18-22,25,29H,1-11,16-17H2,(H,39,40);8-15,18-19,21,25,29H,1-7,16-17H2,(H,39,40);1-4,6-8,10-14,16-19,24,28H,5,9,15H2,(H,32,34);1-3,5-6,8-11,20,22,24H,4,7,12-17H2,(H3,28,29)(H,34,35)/b2*15-12+;13-10+;.

What are the key properties of 4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 2143.79 g/mol, XLogP of 18.53, 28 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-3-phenylpiperidin-2-yl]-2-oxoethyl]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid;4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 160756401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).