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

C37H54F3N7O7S — CID 146738240

IUPAC(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[6-(methylamino)hexanoylamino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid
SMILESCNCCCCCC(=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)C1CCC1
InChIInChI=1S/C37H54F3N7O7S/c1-21(2)28(47(6)35(51)32(24-11-10-12-24)46-31(49)13-8-7-9-14-41-5)17-29(54-23(4)48)34-45-27(20-55-34)33(50)44-26(15-22(3)36(52)53)16-30-42-18-25(19-43-30)37(38,39)40/h18-22,24,26,28-29,32,41H,7-17H2,1-6H3,(H,44,50)(H,46,49)(H,52,53)/t22-,26+,28+,29+,32-/m0/s1
InChIKeyRJVQCODLBRXZFA-JOZMWMOVSA-N
MW797.94 g/mol
LogP4.95
Rot. Bonds22

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[6-(methylamino)hexanoylamino]acetyl]-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)-2-cyclobutyl-2-[6-(methylamino)hexanoylamino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid (PubChem CID 146738240) has the molecular formula C37H54F3N7O7S and a molecular weight of 797.94 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[6-(methylamino)hexanoylamino]acetyl]-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)-2-cyclobutyl-2-[6-(methylamino)hexanoylamino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid
PubChem CID146738240
Molecular FormulaC37H54F3N7O7S
Molecular Weight797.94 g/mol
Exact Mass797.38
IUPAC Name(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[6-(methylamino)hexanoylamino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid
SMILESCNCCCCCC(=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)C1CCC1
InChIInChI=1S/C37H54F3N7O7S/c1-21(2)28(47(6)35(51)32(24-11-10-12-24)46-31(49)13-8-7-9-14-41-5)17-29(54-23(4)48)34-45-27(20-55-34)33(50)44-26(15-22(3)36(52)53)16-30-42-18-25(19-43-30)37(38,39)40/h18-22,24,26,28-29,32,41H,7-17H2,1-6H3,(H,44,50)(H,46,49)(H,52,53)/t22-,26+,28+,29+,32-/m0/s1
InChIKeyRJVQCODLBRXZFA-JOZMWMOVSA-N
XLogP4.95
TPSA192.81 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.94
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[6-(methylamino)hexanoylamino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[6-(methylamino)hexanoylamino]acetyl]-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)-2-cyclobutyl-2-[6-(methylamino)hexanoylamino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid (CID 146738240) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[6-(methylamino)hexanoylamino]acetyl]-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)-2-cyclobutyl-2-[6-(methylamino)hexanoylamino]acetyl]-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)-2-cyclobutyl-2-[6-(methylamino)hexanoylamino]acetyl]-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)C1CCC1.
What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[6-(methylamino)hexanoylamino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid?
The InChIKey is RJVQCODLBRXZFA-JOZMWMOVSA-N. The full InChI is InChI=1S/C37H54F3N7O7S/c1-21(2)28(47(6)35(51)32(24-11-10-12-24)46-31(49)13-8-7-9-14-41-5)17-29(54-23(4)48)34-45-27(20-55-34)33(50)44-26(15-22(3)36(52)53)16-30-42-18-25(19-43-30)37(38,39)40/h18-22,24,26,28-29,32,41H,7-17H2,1-6H3,(H,44,50)(H,46,49)(H,52,53)/t22-,26+,28+,29+,32-/m0/s1.
What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[6-(methylamino)hexanoylamino]acetyl]-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)-2-cyclobutyl-2-[6-(methylamino)hexanoylamino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid has a molecular weight of 797.94 g/mol, XLogP of 4.95, 22 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)-2-cyclobutyl-2-[6-(methylamino)hexanoylamino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid is sourced from PubChem (CID 146738240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).