4-[[1-[4-(aminomethyl)-3-cyclopropylbenzoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-2-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;methyl N-[3-bromo-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate

C120H109BrCl3N27O9 — CID 158258728

About 4-[[1-[4-(aminomethyl)-3-cyclopropylbenzoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-2-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;methyl N-[3-bromo-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate

4-[[1-[4-(aminomethyl)-3-cyclopropylbenzoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-2-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;methyl N-[3-bromo-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 158258728) has the molecular formula C120H109BrCl3N27O9 and a molecular weight of 2259.63 g/mol. Its IUPAC name is 4-[[1-[4-(aminomethyl)-3-cyclopropylbenzoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-2-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;methyl N-[3-bromo-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 4-[[1-[4-(aminomethyl)-3-cyclopropylbenzoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-2-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;methyl N-[3-bromo-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate
• PubChem CID: 158258728
• Molecular Formula: C120H109BrCl3N27O9
• Molecular Weight: 2259.63 g/mol
• Exact Mass: 2255.72
• IUPAC Name: 4-[[1-[4-(aminomethyl)-3-cyclopropylbenzoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-2-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;methyl N-[3-bromo-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c(Br)c1.NCc1ccc(C(=O)N2CCCC(c3ccccc3)C2C(=O)Nc2ccc(C(=O)O)cc2)cc1C1CC1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1c1ncc(-c2ccccn2)[nH]1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1c1ncc(-c2ccncc2)[nH]1
• InChI: InChI=1S/C32H28BrClN8O3.C30H31N3O4.2C29H25ClN8O/c1-45-32(44)37-23-11-12-25(26(33)17-23)27-18-35-31(38-27)30-24(20-6-3-2-4-7-20)8-5-15-41(30)29(43)14-9-21-16-22(34)10-13-28(21)42-19-36-39-40-42;31-18-23-11-10-22(17-26(23)20-8-9-20)29(35)33-16-4-7-25(19-5-2-1-3-6-19)27(33)28(34)32-24-14-12-21(13-15-24)30(36)37;30-22-12-13-26(38-19-33-35-36-38)21(17-22)11-14-27(39)37-16-6-9-23(20-7-2-1-3-8-20)28(37)29-32-18-25(34-29)24-10-4-5-15-31-24;30-23-9-10-26(38-19-33-35-36-38)22(17-23)8-11-27(39)37-16-4-7-24(20-5-2-1-3-6-20)28(37)29-32-18-25(34-29)21-12-14-31-15-13-21/h2-4,6-7,9-14,16-19,24,30H,5,8,15H2,1H3,(H,35,38)(H,37,44);1-3,5-6,10-15,17,20,25,27H,4,7-9,16,18,31H2,(H,32,34)(H,36,37);1-5,7-8,10-15,17-19,23,28H,6,9,16H2,(H,32,34);1-3,5-6,8-15,17-19,24,28H,4,7,16H2,(H,32,34)/b14-9+;;14-11+;11-8+
• InChIKey: GHPKUXMJRDDHDT-KKAXBIMOSA-N
• XLogP: 22.08
• TPSA: 454.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2259.63
LogP ≤ 5	22.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(aminomethyl)-3-cyclopropylbenzoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-2-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;methyl N-[3-bromo-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The IUPAC name of 4-[[1-[4-(aminomethyl)-3-cyclopropylbenzoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-2-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;methyl N-[3-bromo-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate (CID 158258728) is 4-[[1-[4-(aminomethyl)-3-cyclopropylbenzoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-2-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;methyl N-[3-bromo-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate.

What is the SMILES notation for 4-[[1-[4-(aminomethyl)-3-cyclopropylbenzoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-2-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;methyl N-[3-bromo-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The canonical SMILES for 4-[[1-[4-(aminomethyl)-3-cyclopropylbenzoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-2-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;methyl N-[3-bromo-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c(Br)c1.NCc1ccc(C(=O)N2CCCC(c3ccccc3)C2C(=O)Nc2ccc(C(=O)O)cc2)cc1C1CC1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1c1ncc(-c2ccccn2)[nH]1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1c1ncc(-c2ccncc2)[nH]1.

What is the InChIKey of 4-[[1-[4-(aminomethyl)-3-cyclopropylbenzoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-2-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;methyl N-[3-bromo-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The InChIKey is GHPKUXMJRDDHDT-KKAXBIMOSA-N. The full InChI is InChI=1S/C32H28BrClN8O3.C30H31N3O4.2C29H25ClN8O/c1-45-32(44)37-23-11-12-25(26(33)17-23)27-18-35-31(38-27)30-24(20-6-3-2-4-7-20)8-5-15-41(30)29(43)14-9-21-16-22(34)10-13-28(21)42-19-36-39-40-42;31-18-23-11-10-22(17-26(23)20-8-9-20)29(35)33-16-4-7-25(19-5-2-1-3-6-19)27(33)28(34)32-24-14-12-21(13-15-24)30(36)37;30-22-12-13-26(38-19-33-35-36-38)21(17-22)11-14-27(39)37-16-6-9-23(20-7-2-1-3-8-20)28(37)29-32-18-25(34-29)24-10-4-5-15-31-24;30-23-9-10-26(38-19-33-35-36-38)22(17-23)8-11-27(39)37-16-4-7-24(20-5-2-1-3-6-20)28(37)29-32-18-25(34-29)21-12-14-31-15-13-21/h2-4,6-7,9-14,16-19,24,30H,5,8,15H2,1H3,(H,35,38)(H,37,44);1-3,5-6,10-15,17,20,25,27H,4,7-9,16,18,31H2,(H,32,34)(H,36,37);1-5,7-8,10-15,17-19,23,28H,6,9,16H2,(H,32,34);1-3,5-6,8-15,17-19,24,28H,4,7,16H2,(H,32,34)/b14-9+;;14-11+;11-8+.

What are the key properties of 4-[[1-[4-(aminomethyl)-3-cyclopropylbenzoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-2-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;methyl N-[3-bromo-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate?

4-[[1-[4-(aminomethyl)-3-cyclopropylbenzoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-2-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;methyl N-[3-bromo-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 2259.63 g/mol, XLogP of 22.08, 26 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[4-(aminomethyl)-3-cyclopropylbenzoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-2-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;methyl N-[3-bromo-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 158258728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).