(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3,5-difluorophenyl)-2-methylpentanoic acid

C39H55F2N5O7S — CID 122521690

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3,5-difluorophenyl)-2-methylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3,5-difluorophenyl)-2-methylpentanoic acid (PubChem CID 122521690) has the molecular formula C39H55F2N5O7S and a molecular weight of 775.96 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3,5-difluorophenyl)-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3,5-difluorophenyl)-2-methylpentanoic acid
• PubChem CID: 122521690
• Molecular Formula: C39H55F2N5O7S
• Molecular Weight: 775.96 g/mol
• Exact Mass: 775.38
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3,5-difluorophenyl)-2-methylpentanoic acid
• SMILES: CCN1CCCC[C@@H]1C(=O)N[C@@H](CC1CC1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C39H55F2N5O7S/c1-7-46-13-9-8-10-32(46)36(49)43-30(18-25-11-12-25)38(50)45(6)33(22(2)3)20-34(53-24(5)47)37-44-31(21-54-37)35(48)42-29(14-23(4)39(51)52)17-26-15-27(40)19-28(41)16-26/h15-16,19,21-23,25,29-30,32-34H,7-14,17-18,20H2,1-6H3,(H,42,48)(H,43,49)(H,51,52)/t23-,29+,30-,32+,33+,34+/m0/s1
• InChIKey: OCZNUNLGMZLLSU-LTSCBHEHSA-N
• XLogP: 5.51
• TPSA: 158.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.96
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3,5-difluorophenyl)-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3,5-difluorophenyl)-2-methylpentanoic acid (CID 122521690) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3,5-difluorophenyl)-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3,5-difluorophenyl)-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3,5-difluorophenyl)-2-methylpentanoic acid is CCN1CCCC[C@@H]1C(=O)N[C@@H](CC1CC1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3,5-difluorophenyl)-2-methylpentanoic acid?

The InChIKey is OCZNUNLGMZLLSU-LTSCBHEHSA-N. The full InChI is InChI=1S/C39H55F2N5O7S/c1-7-46-13-9-8-10-32(46)36(49)43-30(18-25-11-12-25)38(50)45(6)33(22(2)3)20-34(53-24(5)47)37-44-31(21-54-37)35(48)42-29(14-23(4)39(51)52)17-26-15-27(40)19-28(41)16-26/h15-16,19,21-23,25,29-30,32-34H,7-14,17-18,20H2,1-6H3,(H,42,48)(H,43,49)(H,51,52)/t23-,29+,30-,32+,33+,34+/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3,5-difluorophenyl)-2-methylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3,5-difluorophenyl)-2-methylpentanoic acid has a molecular weight of 775.96 g/mol, XLogP of 5.51, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3,5-difluorophenyl)-2-methylpentanoic acid is sourced from PubChem (CID 122521690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).