tert-butyl 4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]piperidine-1-carboxylate;(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C78H106F4N10O8 — CID 158826746

About tert-butyl 4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]piperidine-1-carboxylate;(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

tert-butyl 4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]piperidine-1-carboxylate;(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 158826746) has the molecular formula C78H106F4N10O8 and a molecular weight of 1387.76 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]piperidine-1-carboxylate;(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]piperidine-1-carboxylate;(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 158826746
• Molecular Formula: C78H106F4N10O8
• Molecular Weight: 1387.76 g/mol
• Exact Mass: 1386.81
• IUPAC Name: tert-butyl 4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]piperidine-1-carboxylate;(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c(-c2ccc(F)cc2)n(C2CCNCC2)c2cc(F)ccc12)C(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c(-c2ccc(F)cc2)n(C2CCN(C(=O)OC(C)(C)C)CC2)c2cc(F)ccc12)C(C)(C)C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H61F2N5O6.C34H45F2N5O2/c1-27(48(11)40(54)56-43(5,6)7)38(52)47-37(42(2,3)4)39(53)50-22-12-13-32(50)26-34-33-19-18-30(46)25-35(33)51(36(34)28-14-16-29(45)17-15-28)31-20-23-49(24-21-31)41(55)57-44(8,9)10;1-21(37-5)32(42)39-31(34(2,3)4)33(43)40-18-6-7-26(40)20-28-27-13-12-24(36)19-29(27)41(25-14-16-38-17-15-25)30(28)22-8-10-23(35)11-9-22/h14-19,25,27,31-32,37H,12-13,20-24,26H2,1-11H3,(H,47,52);8-13,19,21,25-26,31,37-38H,6-7,14-18,20H2,1-5H3,(H,39,42)/t27-,32-,37+;21-,26-,31+/m00/s1
• InChIKey: IWNXTJDKBWHQFU-YBEQMBDGSA-N
• XLogP: 13.66
• TPSA: 191.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1387.76
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]piperidine-1-carboxylate;(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of tert-butyl 4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]piperidine-1-carboxylate;(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 158826746) is tert-butyl 4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]piperidine-1-carboxylate;(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for tert-butyl 4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]piperidine-1-carboxylate;(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for tert-butyl 4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]piperidine-1-carboxylate;(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c(-c2ccc(F)cc2)n(C2CCNCC2)c2cc(F)ccc12)C(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c(-c2ccc(F)cc2)n(C2CCN(C(=O)OC(C)(C)C)CC2)c2cc(F)ccc12)C(C)(C)C)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]piperidine-1-carboxylate;(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The InChIKey is IWNXTJDKBWHQFU-YBEQMBDGSA-N. The full InChI is InChI=1S/C44H61F2N5O6.C34H45F2N5O2/c1-27(48(11)40(54)56-43(5,6)7)38(52)47-37(42(2,3)4)39(53)50-22-12-13-32(50)26-34-33-19-18-30(46)25-35(33)51(36(34)28-14-16-29(45)17-15-28)31-20-23-49(24-21-31)41(55)57-44(8,9)10;1-21(37-5)32(42)39-31(34(2,3)4)33(43)40-18-6-7-26(40)20-28-27-13-12-24(36)19-29(27)41(25-14-16-38-17-15-25)30(28)22-8-10-23(35)11-9-22/h14-19,25,27,31-32,37H,12-13,20-24,26H2,1-11H3,(H,47,52);8-13,19,21,25-26,31,37-38H,6-7,14-18,20H2,1-5H3,(H,39,42)/t27-,32-,37+;21-,26-,31+/m00/s1.

What are the key properties of tert-butyl 4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]piperidine-1-carboxylate;(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

tert-butyl 4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]piperidine-1-carboxylate;(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 1387.76 g/mol, XLogP of 13.66, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]piperidine-1-carboxylate;(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 158826746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).