(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid

C38H56F3N7O7S — CID 145146351

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid (PubChem CID 145146351) has the molecular formula C38H56F3N7O7S and a molecular weight of 811.97 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid
• PubChem CID: 145146351
• Molecular Formula: C38H56F3N7O7S
• Molecular Weight: 811.97 g/mol
• Exact Mass: 811.39
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid
• SMILES: CNCCCCCC(=O)N[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ncc(C(F)(F)F)cn2)C[C@H](C)C(=O)O)cs1)C(C)C)[C@@H](C)C1CC1
• InChI: InChI=1S/C38H56F3N7O7S/c1-21(2)29(48(7)36(52)33(23(4)25-12-13-25)47-32(50)11-9-8-10-14-42-6)17-30(55-24(5)49)35-46-28(20-56-35)34(51)45-27(15-22(3)37(53)54)16-31-43-18-26(19-44-31)38(39,40)41/h18-23,25,27,29-30,33,42H,8-17H2,1-7H3,(H,45,51)(H,47,50)(H,53,54)/t22-,23-,27+,29+,30+,33-/m0/s1
• InChIKey: VKWFBJUISUHGCJ-UCEADLCBSA-N
• XLogP: 5.19
• TPSA: 192.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.97
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid (CID 145146351) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid is CNCCCCCC(=O)N[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ncc(C(F)(F)F)cn2)C[C@H](C)C(=O)O)cs1)C(C)C)[C@@H](C)C1CC1.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid?

The InChIKey is VKWFBJUISUHGCJ-UCEADLCBSA-N. The full InChI is InChI=1S/C38H56F3N7O7S/c1-21(2)29(48(7)36(52)33(23(4)25-12-13-25)47-32(50)11-9-8-10-14-42-6)17-30(55-24(5)49)35-46-28(20-56-35)34(51)45-27(15-22(3)37(53)54)16-31-43-18-26(19-44-31)38(39,40)41/h18-23,25,27,29-30,33,42H,8-17H2,1-7H3,(H,45,51)(H,47,50)(H,53,54)/t22-,23-,27+,29+,30+,33-/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid has a molecular weight of 811.97 g/mol, XLogP of 5.19, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid is sourced from PubChem (CID 145146351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).