(2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid;quinoline-3-carboxamide

C34H42F3N5O8 — CID 86602424

About (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid;quinoline-3-carboxamide

(2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid;quinoline-3-carboxamide (PubChem CID 86602424) has the molecular formula C34H42F3N5O8 and a molecular weight of 705.73 g/mol. Its IUPAC name is (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid;quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid;quinoline-3-carboxamide
• PubChem CID: 86602424
• Molecular Formula: C34H42F3N5O8
• Molecular Weight: 705.73 g/mol
• Exact Mass: 705.30
• IUPAC Name: (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid;quinoline-3-carboxamide
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCN)C(=O)N[C@H](Cc1cc(F)c(F)c(F)c1)C(=O)O.NC(=O)c1cnc2ccccc2c1
• InChI: InChI=1S/C24H34F3N3O7.C10H8N2O/c1-23(2,3)36-21(34)30(22(35)37-24(4,5)6)17(8-7-9-28)19(31)29-16(20(32)33)12-13-10-14(25)18(27)15(26)11-13;11-10(13)8-5-7-3-1-2-4-9(7)12-6-8/h10-11,16-17H,7-9,12,28H2,1-6H3,(H,29,31)(H,32,33);1-6H,(H2,11,13)/t16-,17+;/m1./s1
• InChIKey: OXSVUFXWXXVDBE-PPPUBMIESA-N
• XLogP: 4.83
• TPSA: 204.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.73
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid;quinoline-3-carboxamide?

The IUPAC name of (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid;quinoline-3-carboxamide (CID 86602424) is (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid;quinoline-3-carboxamide.

What is the SMILES notation for (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid;quinoline-3-carboxamide?

The canonical SMILES for (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid;quinoline-3-carboxamide is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCN)C(=O)N[C@H](Cc1cc(F)c(F)c(F)c1)C(=O)O.NC(=O)c1cnc2ccccc2c1.

What is the InChIKey of (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid;quinoline-3-carboxamide?

The InChIKey is OXSVUFXWXXVDBE-PPPUBMIESA-N. The full InChI is InChI=1S/C24H34F3N3O7.C10H8N2O/c1-23(2,3)36-21(34)30(22(35)37-24(4,5)6)17(8-7-9-28)19(31)29-16(20(32)33)12-13-10-14(25)18(27)15(26)11-13;11-10(13)8-5-7-3-1-2-4-9(7)12-6-8/h10-11,16-17H,7-9,12,28H2,1-6H3,(H,29,31)(H,32,33);1-6H,(H2,11,13)/t16-,17+;/m1./s1.

What are the key properties of (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid;quinoline-3-carboxamide?

(2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid;quinoline-3-carboxamide has a molecular weight of 705.73 g/mol, XLogP of 4.83, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid;quinoline-3-carboxamide is sourced from PubChem (CID 86602424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).