lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-bromo-5-fluoro-1H-indole-2-carboxylic acid;(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrochloride

C113H132Br5ClF5LiN12O21 — CID 167640277

About lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-bromo-5-fluoro-1H-indole-2-carboxylic acid;(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrochloride

lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-bromo-5-fluoro-1H-indole-2-carboxylic acid;(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrochloride (PubChem CID 167640277) has the molecular formula C113H132Br5ClF5LiN12O21 and a molecular weight of 2531.27 g/mol. Its IUPAC name is lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-bromo-5-fluoro-1H-indole-2-carboxylic acid;(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-bromo-5-fluoro-1H-indole-2-carboxylic acid;(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrochloride
• PubChem CID: 167640277
• Molecular Formula: C113H132Br5ClF5LiN12O21
• Molecular Weight: 2531.27 g/mol
• Exact Mass: 2524.53
• IUPAC Name: lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-bromo-5-fluoro-1H-indole-2-carboxylic acid;(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrochloride
• SMILES: C.CCOC(=O)c1cc2cc(F)cc(Br)c2[nH]1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2cc(F)cc(Br)c2[nH]1)CC1CC1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](N)CC1CC1.Cl.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2cc(F)cc(Br)c2[nH]1)CC1CC1.NC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2cc(F)cc(Br)c2[nH]1)CC1CC1.O=C(O)c1cc2cc(F)cc(Br)c2[nH]1.[Li+].[OH-]
• InChI: InChI=1S/C26H30BrFN2O5.C25H29BrFN3O4.C25H27BrFN3O3.C16H26N2O4.C11H9BrFNO2.C9H5BrFNO2.CH4.ClH.Li.H2O/c1-35-26(34)21(10-15-4-2-3-5-22(15)31)30-25(33)17(8-14-6-7-14)12-23(32)20-11-16-9-18(28)13-19(27)24(16)29-20;26-18-12-17(27)8-15-10-19(29-23(15)18)22(32)11-16(7-13-5-6-13)25(34)30-20(24(28)33)9-14-3-1-2-4-21(14)31;26-20-12-18(27)8-16-10-21(30-24(16)20)23(32)11-17(7-14-5-6-14)25(33)29-19(13-28)9-15-3-1-2-4-22(15)31;1-22-16(21)13(9-11-4-2-3-5-14(11)19)18-15(20)12(17)8-10-6-7-10;1-2-16-11(15)9-4-6-3-7(13)5-8(12)10(6)14-9;10-6-3-5(11)1-4-2-7(9(13)14)12-8(4)6;;;;/h9,11,13-15,17,21,29H,2-8,10,12H2,1H3,(H,30,33);8,10,12-14,16,20,29H,1-7,9,11H2,(H2,28,33)(H,30,34);8,10,12,14-15,17,19,30H,1-7,9,11H2,(H,29,33);10-13H,2-9,17H2,1H3,(H,18,20);3-5,14H,2H2,1H3;1-3,12H,(H,13,14);1H4;1H;;1H2/q;;;;;;;;+1;/p-1/t15-,17+,21-;14-,16+,20-;15-,17+,19-;11-,12-,13-;;;;;;/m0000....../s1
• InChIKey: MLKQCQDDYZFFIP-ICSHWPPHSA-M
• XLogP: 19.08
• TPSA: 553.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2531.27
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-bromo-5-fluoro-1H-indole-2-carboxylic acid;(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrochloride?

The IUPAC name of lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-bromo-5-fluoro-1H-indole-2-carboxylic acid;(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrochloride (CID 167640277) is lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-bromo-5-fluoro-1H-indole-2-carboxylic acid;(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrochloride.

What is the SMILES notation for lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-bromo-5-fluoro-1H-indole-2-carboxylic acid;(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrochloride?

The canonical SMILES for lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-bromo-5-fluoro-1H-indole-2-carboxylic acid;(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrochloride is C.CCOC(=O)c1cc2cc(F)cc(Br)c2[nH]1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2cc(F)cc(Br)c2[nH]1)CC1CC1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](N)CC1CC1.Cl.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2cc(F)cc(Br)c2[nH]1)CC1CC1.NC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2cc(F)cc(Br)c2[nH]1)CC1CC1.O=C(O)c1cc2cc(F)cc(Br)c2[nH]1.[Li+].[OH-].

What is the InChIKey of lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-bromo-5-fluoro-1H-indole-2-carboxylic acid;(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrochloride?

The InChIKey is MLKQCQDDYZFFIP-ICSHWPPHSA-M. The full InChI is InChI=1S/C26H30BrFN2O5.C25H29BrFN3O4.C25H27BrFN3O3.C16H26N2O4.C11H9BrFNO2.C9H5BrFNO2.CH4.ClH.Li.H2O/c1-35-26(34)21(10-15-4-2-3-5-22(15)31)30-25(33)17(8-14-6-7-14)12-23(32)20-11-16-9-18(28)13-19(27)24(16)29-20;26-18-12-17(27)8-15-10-19(29-23(15)18)22(32)11-16(7-13-5-6-13)25(34)30-20(24(28)33)9-14-3-1-2-4-21(14)31;26-20-12-18(27)8-16-10-21(30-24(16)20)23(32)11-17(7-14-5-6-14)25(33)29-19(13-28)9-15-3-1-2-4-22(15)31;1-22-16(21)13(9-11-4-2-3-5-14(11)19)18-15(20)12(17)8-10-6-7-10;1-2-16-11(15)9-4-6-3-7(13)5-8(12)10(6)14-9;10-6-3-5(11)1-4-2-7(9(13)14)12-8(4)6;;;;/h9,11,13-15,17,21,29H,2-8,10,12H2,1H3,(H,30,33);8,10,12-14,16,20,29H,1-7,9,11H2,(H2,28,33)(H,30,34);8,10,12,14-15,17,19,30H,1-7,9,11H2,(H,29,33);10-13H,2-9,17H2,1H3,(H,18,20);3-5,14H,2H2,1H3;1-3,12H,(H,13,14);1H4;1H;;1H2/q;;;;;;;;+1;/p-1/t15-,17+,21-;14-,16+,20-;15-,17+,19-;11-,12-,13-;;;;;;/m0000....../s1.

What are the key properties of lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-bromo-5-fluoro-1H-indole-2-carboxylic acid;(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrochloride?

lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-bromo-5-fluoro-1H-indole-2-carboxylic acid;(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrochloride has a molecular weight of 2531.27 g/mol, XLogP of 19.08, 39 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-bromo-5-fluoro-1H-indole-2-carboxylic acid;(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrochloride is sourced from PubChem (CID 167640277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).