(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid;bis((4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide);(4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C142H182F6N18O27S3 — CID 157297642

About (2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid;bis((4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide);(4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid;bis((4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide);(4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 157297642) has the molecular formula C142H182F6N18O27S3 and a molecular weight of 2783.31 g/mol. Its IUPAC name is (2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid;bis((4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide);(4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: (2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid;bis((4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide);(4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 157297642
• Molecular Formula: C142H182F6N18O27S3
• Molecular Weight: 2783.31 g/mol
• Exact Mass: 2781.25
• IUPAC Name: (2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid;bis((4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide);(4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1(CC2CC2)CC1.C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N(C)C(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(CC2CC2)CC1.C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N(C)C(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(CC2CC2)CC1.CN(C(=O)N[C@H](C(=O)O)C(C)(C)C)C(C)(C)C.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/2C46H60N6O8S.C34H38N4O6S.C12H24N2O3.C4F6O2/c2*1-10-30-26-46(30,41(55)50-61(57,58)45(20-21-45)25-28-16-17-28)49-39(53)36-23-32(27-52(36)40(54)38(43(2,3)4)48-42(56)51(8)44(5,6)7)60-37-24-34(29-14-12-11-13-15-29)47-35-22-31(59-9)18-19-33(35)37;1-3-23-19-34(23,32(40)38-45(41,42)33(13-14-33)18-21-9-10-21)37-31(39)29-16-25(20-35-29)44-30-17-27(22-7-5-4-6-8-22)36-28-15-24(43-2)11-12-26(28)30;1-11(2,3)8(9(15)16)13-10(17)14(7)12(4,5)6;5-3(6,7)1(11)2(12)4(8,9)10/h2*10-15,18-19,22,24,28,30,32,36,38H,1,16-17,20-21,23,25-27H2,2-9H3,(H,48,56)(H,49,53)(H,50,55);3-8,11-12,15,17,21,23,25,29,35H,1,9-10,13-14,16,18-20H2,2H3,(H,37,39)(H,38,40);8H,1-7H3,(H,13,17)(H,15,16);/t2*30-,32-,36?,38-,46-;23-,25-,29?,34-;8-;/m1111./s1
• InChIKey: BBNGYKOMGLMIEM-UIGCAOBASA-N
• XLogP: 18.94
• TPSA: 592.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 43
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2783.31
LogP ≤ 5	18.94
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid;bis((4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide);(4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of (2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid;bis((4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide);(4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 157297642) is (2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid;bis((4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide);(4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

What is the SMILES notation for (2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid;bis((4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide);(4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The canonical SMILES for (2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid;bis((4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide);(4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1(CC2CC2)CC1.C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N(C)C(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(CC2CC2)CC1.C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N(C)C(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(CC2CC2)CC1.CN(C(=O)N[C@H](C(=O)O)C(C)(C)C)C(C)(C)C.O=C(C(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of (2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid;bis((4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide);(4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is BBNGYKOMGLMIEM-UIGCAOBASA-N. The full InChI is InChI=1S/2C46H60N6O8S.C34H38N4O6S.C12H24N2O3.C4F6O2/c2*1-10-30-26-46(30,41(55)50-61(57,58)45(20-21-45)25-28-16-17-28)49-39(53)36-23-32(27-52(36)40(54)38(43(2,3)4)48-42(56)51(8)44(5,6)7)60-37-24-34(29-14-12-11-13-15-29)47-35-22-31(59-9)18-19-33(35)37;1-3-23-19-34(23,32(40)38-45(41,42)33(13-14-33)18-21-9-10-21)37-31(39)29-16-25(20-35-29)44-30-17-27(22-7-5-4-6-8-22)36-28-15-24(43-2)11-12-26(28)30;1-11(2,3)8(9(15)16)13-10(17)14(7)12(4,5)6;5-3(6,7)1(11)2(12)4(8,9)10/h2*10-15,18-19,22,24,28,30,32,36,38H,1,16-17,20-21,23,25-27H2,2-9H3,(H,48,56)(H,49,53)(H,50,55);3-8,11-12,15,17,21,23,25,29,35H,1,9-10,13-14,16,18-20H2,2H3,(H,37,39)(H,38,40);8H,1-7H3,(H,13,17)(H,15,16);/t2*30-,32-,36?,38-,46-;23-,25-,29?,34-;8-;/m1111./s1.

What are the key properties of (2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid;bis((4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide);(4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid;bis((4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide);(4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 2783.31 g/mol, XLogP of 18.94, 43 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid;bis((4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide);(4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 157297642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).