tert-butyl (2S,4S)-4-fluoro-2-[2-[3-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]pyrrolidine-1-carboxylate

C42H46F2N4O7 — CID 158077599

About tert-butyl (2S,4S)-4-fluoro-2-[2-[3-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-fluoro-2-[2-[3-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]pyrrolidine-1-carboxylate (PubChem CID 158077599) has the molecular formula C42H46F2N4O7 and a molecular weight of 756.85 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-fluoro-2-[2-[3-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-fluoro-2-[2-[3-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]pyrrolidine-1-carboxylate
• PubChem CID: 158077599
• Molecular Formula: C42H46F2N4O7
• Molecular Weight: 756.85 g/mol
• Exact Mass: 756.33
• IUPAC Name: tert-butyl (2S,4S)-4-fluoro-2-[2-[3-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)Cc1ccc2c(c1)cc1n2C(c2ccccc2)Oc2cc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)OC(C)(C)C)ccc2-1
• InChI: InChI=1S/C42H46F2N4O7/c1-41(2,3)54-39(51)46-22-27(43)19-33(46)35(49)17-24-12-15-31-26(16-24)18-32-30-14-13-29(21-36(30)53-38(48(31)32)25-10-8-7-9-11-25)45-37(50)34-20-28(44)23-47(34)40(52)55-42(4,5)6/h7-16,18,21,27-28,33-34,38H,17,19-20,22-23H2,1-6H3,(H,45,50)/t27-,28+,33-,34-,38?/m0/s1
• InChIKey: ZRRHZCCFQSFGES-ZFKACLITSA-N
• XLogP: 7.99
• TPSA: 119.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.85
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[2-[3-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[2-[3-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]pyrrolidine-1-carboxylate (CID 158077599) is tert-butyl (2S,4S)-4-fluoro-2-[2-[3-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-fluoro-2-[2-[3-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-fluoro-2-[2-[3-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)Cc1ccc2c(c1)cc1n2C(c2ccccc2)Oc2cc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)OC(C)(C)C)ccc2-1.

What is the InChIKey of tert-butyl (2S,4S)-4-fluoro-2-[2-[3-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]pyrrolidine-1-carboxylate?

The InChIKey is ZRRHZCCFQSFGES-ZFKACLITSA-N. The full InChI is InChI=1S/C42H46F2N4O7/c1-41(2,3)54-39(51)46-22-27(43)19-33(46)35(49)17-24-12-15-31-26(16-24)18-32-30-14-13-29(21-36(30)53-38(48(31)32)25-10-8-7-9-11-25)45-37(50)34-20-28(44)23-47(34)40(52)55-42(4,5)6/h7-16,18,21,27-28,33-34,38H,17,19-20,22-23H2,1-6H3,(H,45,50)/t27-,28+,33-,34-,38?/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-fluoro-2-[2-[3-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-fluoro-2-[2-[3-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 756.85 g/mol, XLogP of 7.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-fluoro-2-[2-[3-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158077599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).