(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methyl-2H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methyl-2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-yl]prop-2-enamide;(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(7-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide

C110H90Cl4F3N29O9 — CID 157363492

About (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methyl-2H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methyl-2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-yl]prop-2-enamide;(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(7-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methyl-2H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methyl-2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-yl]prop-2-enamide;(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(7-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide (PubChem CID 157363492) has the molecular formula C110H90Cl4F3N29O9 and a molecular weight of 2160.93 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methyl-2H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methyl-2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-yl]prop-2-enamide;(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(7-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methyl-2H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methyl-2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-yl]prop-2-enamide;(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(7-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide
• PubChem CID: 157363492
• Molecular Formula: C110H90Cl4F3N29O9
• Molecular Weight: 2160.93 g/mol
• Exact Mass: 2157.62
• IUPAC Name: (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methyl-2H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methyl-2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-yl]prop-2-enamide;(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(7-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide
• SMILES: Cc1[nH]nc2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)cc12.Cc1cccc2c(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]nc12.Cc1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)noc12.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Cc1cccn2c(C(F)(F)F)nnc12
• InChI: InChI=1S/2C28H24ClN7O2.C27H20ClF3N8O2.C27H22ClN7O3/c1-18-6-5-9-22-23(32-33-28(18)22)16-26(37)24(14-19-7-3-2-4-8-19)31-27(38)13-10-20-15-21(29)11-12-25(20)36-17-30-34-35-36;1-18-23-13-20(7-10-24(23)33-32-18)15-27(37)25(14-19-5-3-2-4-6-19)31-28(38)12-8-21-16-22(29)9-11-26(21)36-17-30-34-35-36;28-20-9-10-22(39-16-32-36-37-39)18(14-20)8-11-24(41)33-21(13-17-5-2-1-3-6-17)23(40)15-19-7-4-12-38-25(19)34-35-26(38)27(29,30)31;1-17-6-5-9-21-25(17)38-32-26(21)31-27(37)22(14-18-7-3-2-4-8-18)30-24(36)13-10-19-15-20(28)11-12-23(19)35-16-29-33-34-35/h2-13,15,17,24H,14,16H2,1H3,(H,31,38)(H,32,33);2-13,16-17,25H,14-15H2,1H3,(H,31,38)(H,32,33);1-12,14,16,21H,13,15H2,(H,33,41);2-13,15-16,22H,14H2,1H3,(H,30,36)(H,31,32,37)/b13-10+;12-8+;11-8+;13-10+/t24-;25-;21-;22-/m0000/s1
• InChIKey: BIXGPXFBLYOBGK-TYERVROTSA-N
• XLogP: 16.18
• TPSA: 484.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2160.93
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methyl-2H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methyl-2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-yl]prop-2-enamide;(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(7-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide?

The IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methyl-2H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methyl-2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-yl]prop-2-enamide;(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(7-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide (CID 157363492) is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methyl-2H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methyl-2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-yl]prop-2-enamide;(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(7-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide.

What is the SMILES notation for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methyl-2H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methyl-2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-yl]prop-2-enamide;(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(7-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide?

The canonical SMILES for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methyl-2H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methyl-2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-yl]prop-2-enamide;(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(7-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide is Cc1[nH]nc2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)cc12.Cc1cccc2c(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]nc12.Cc1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)noc12.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Cc1cccn2c(C(F)(F)F)nnc12.

What is the InChIKey of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methyl-2H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methyl-2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-yl]prop-2-enamide;(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(7-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide?

The InChIKey is BIXGPXFBLYOBGK-TYERVROTSA-N. The full InChI is InChI=1S/2C28H24ClN7O2.C27H20ClF3N8O2.C27H22ClN7O3/c1-18-6-5-9-22-23(32-33-28(18)22)16-26(37)24(14-19-7-3-2-4-8-19)31-27(38)13-10-20-15-21(29)11-12-25(20)36-17-30-34-35-36;1-18-23-13-20(7-10-24(23)33-32-18)15-27(37)25(14-19-5-3-2-4-6-19)31-28(38)12-8-21-16-22(29)9-11-26(21)36-17-30-34-35-36;28-20-9-10-22(39-16-32-36-37-39)18(14-20)8-11-24(41)33-21(13-17-5-2-1-3-6-17)23(40)15-19-7-4-12-38-25(19)34-35-26(38)27(29,30)31;1-17-6-5-9-21-25(17)38-32-26(21)31-27(37)22(14-18-7-3-2-4-8-18)30-24(36)13-10-19-15-20(28)11-12-23(19)35-16-29-33-34-35/h2-13,15,17,24H,14,16H2,1H3,(H,31,38)(H,32,33);2-13,16-17,25H,14-15H2,1H3,(H,31,38)(H,32,33);1-12,14,16,21H,13,15H2,(H,33,41);2-13,15-16,22H,14H2,1H3,(H,30,36)(H,31,32,37)/b13-10+;12-8+;11-8+;13-10+/t24-;25-;21-;22-/m0000/s1.

What are the key properties of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methyl-2H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methyl-2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-yl]prop-2-enamide;(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(7-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide?

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methyl-2H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methyl-2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-yl]prop-2-enamide;(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(7-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide has a molecular weight of 2160.93 g/mol, XLogP of 16.18, 35 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methyl-2H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methyl-2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-yl]prop-2-enamide;(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(7-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide is sourced from PubChem (CID 157363492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).