tert-butyl 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C31H35F4N3O6 — CID 86756370

About tert-butyl 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

tert-butyl 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 86756370) has the molecular formula C31H35F4N3O6 and a molecular weight of 621.63 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• PubChem CID: 86756370
• Molecular Formula: C31H35F4N3O6
• Molecular Weight: 621.63 g/mol
• Exact Mass: 621.25
• IUPAC Name: tert-butyl 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• SMILES: Cc1c(C(=O)N[C@H](C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COc2c(F)c(F)cc(F)c2F)C(C)C)n(C)c2ccccc12
• InChI: InChI=1S/C31H35F4N3O6/c1-15(2)26(37-30(42)27-16(3)17-10-8-9-11-21(17)38(27)7)29(41)36-20(13-23(40)44-31(4,5)6)22(39)14-43-28-24(34)18(32)12-19(33)25(28)35/h8-12,15,20,26H,13-14H2,1-7H3,(H,36,41)(H,37,42)/t20?,26-/m0/s1
• InChIKey: SCTDGLTXHDGVAS-GHZUAHJPSA-N
• XLogP: 4.66
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.63
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The IUPAC name of tert-butyl 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 86756370) is tert-butyl 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

What is the SMILES notation for tert-butyl 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The canonical SMILES for tert-butyl 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is Cc1c(C(=O)N[C@H](C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COc2c(F)c(F)cc(F)c2F)C(C)C)n(C)c2ccccc12.

What is the InChIKey of tert-butyl 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The InChIKey is SCTDGLTXHDGVAS-GHZUAHJPSA-N. The full InChI is InChI=1S/C31H35F4N3O6/c1-15(2)26(37-30(42)27-16(3)17-10-8-9-11-21(17)38(27)7)29(41)36-20(13-23(40)44-31(4,5)6)22(39)14-43-28-24(34)18(32)12-19(33)25(28)35/h8-12,15,20,26H,13-14H2,1-7H3,(H,36,41)(H,37,42)/t20?,26-/m0/s1.

What are the key properties of tert-butyl 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

tert-butyl 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 621.63 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 86756370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).