tert-butyl (4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoate;(4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoic acid;hydrochloride

C72H65Cl5F8N12O12 — CID 159993391

About tert-butyl (4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoate;(4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoic acid;hydrochloride

tert-butyl (4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoate;(4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoic acid;hydrochloride (PubChem CID 159993391) has the molecular formula C72H65Cl5F8N12O12 and a molecular weight of 1619.63 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoate;(4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoic acid;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoate;(4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoic acid;hydrochloride
• PubChem CID: 159993391
• Molecular Formula: C72H65Cl5F8N12O12
• Molecular Weight: 1619.63 g/mol
• Exact Mass: 1616.32
• IUPAC Name: tert-butyl (4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoate;(4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoic acid;hydrochloride
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(OC(F)(F)F)cc1)C(=O)N2c1cc(Cl)c(F)c(Cl)c1)C(=O)NC1(c2ccccn2)CC1.C[C@@]1(Cc2ccc(OC(F)(F)F)cc2)C(=O)N(c2cc(Cl)c(F)c(Cl)c2)c2ncc(C(=O)N[C@@H](CCC(=O)O)C(=O)NC3(c4ccccn4)CC3)n21.Cl
• InChI: InChI=1S/C38H36Cl2F4N6O6.C34H28Cl2F4N6O6.ClH/c1-35(2,3)56-29(51)13-12-26(31(52)48-37(14-15-37)28-7-5-6-16-45-28)47-32(53)27-20-46-34-49(22-17-24(39)30(41)25(40)18-22)33(54)36(4,50(27)34)19-21-8-10-23(11-9-21)55-38(42,43)44;1-32(16-18-5-7-20(8-6-18)52-34(38,39)40)30(51)45(19-14-21(35)27(37)22(36)15-19)31-42-17-24(46(31)32)29(50)43-23(9-10-26(47)48)28(49)44-33(11-12-33)25-4-2-3-13-41-25;/h5-11,16-18,20,26H,12-15,19H2,1-4H3,(H,47,53)(H,48,52);2-8,13-15,17,23H,9-12,16H2,1H3,(H,43,50)(H,44,49)(H,47,48);1H/t26-,36+;23-,32+;/m00./s1
• InChIKey: ODNDUDWBGODPLB-GKXMXGIASA-N
• XLogP: 13.73
• TPSA: 300.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1619.63
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoate;(4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoic acid;hydrochloride?

The IUPAC name of tert-butyl (4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoate;(4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoic acid;hydrochloride (CID 159993391) is tert-butyl (4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoate;(4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoic acid;hydrochloride.

What is the SMILES notation for tert-butyl (4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoate;(4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoic acid;hydrochloride?

The canonical SMILES for tert-butyl (4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoate;(4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoic acid;hydrochloride is CC(C)(C)OC(=O)CC[C@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(OC(F)(F)F)cc1)C(=O)N2c1cc(Cl)c(F)c(Cl)c1)C(=O)NC1(c2ccccn2)CC1.C[C@@]1(Cc2ccc(OC(F)(F)F)cc2)C(=O)N(c2cc(Cl)c(F)c(Cl)c2)c2ncc(C(=O)N[C@@H](CCC(=O)O)C(=O)NC3(c4ccccn4)CC3)n21.Cl.

What is the InChIKey of tert-butyl (4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoate;(4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoic acid;hydrochloride?

The InChIKey is ODNDUDWBGODPLB-GKXMXGIASA-N. The full InChI is InChI=1S/C38H36Cl2F4N6O6.C34H28Cl2F4N6O6.ClH/c1-35(2,3)56-29(51)13-12-26(31(52)48-37(14-15-37)28-7-5-6-16-45-28)47-32(53)27-20-46-34-49(22-17-24(39)30(41)25(40)18-22)33(54)36(4,50(27)34)19-21-8-10-23(11-9-21)55-38(42,43)44;1-32(16-18-5-7-20(8-6-18)52-34(38,39)40)30(51)45(19-14-21(35)27(37)22(36)15-19)31-42-17-24(46(31)32)29(50)43-23(9-10-26(47)48)28(49)44-33(11-12-33)25-4-2-3-13-41-25;/h5-11,16-18,20,26H,12-15,19H2,1-4H3,(H,47,53)(H,48,52);2-8,13-15,17,23H,9-12,16H2,1H3,(H,43,50)(H,44,49)(H,47,48);1H/t26-,36+;23-,32+;/m00./s1.

What are the key properties of tert-butyl (4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoate;(4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoic acid;hydrochloride?

tert-butyl (4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoate;(4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoic acid;hydrochloride has a molecular weight of 1619.63 g/mol, XLogP of 13.73, 24 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoate;(4S)-4-[[(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxo-5-[(1-pyridin-2-ylcyclopropyl)amino]pentanoic acid;hydrochloride is sourced from PubChem (CID 159993391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).