(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid

C36H50F3N7O7S2 — CID 122521475

IUPAC(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid
SMILESCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C1CSC1)c1nc(C(=O)N[C@@H](Cc2ncc(C(F)(F)F)cn2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C36H50F3N7O7S2/c1-19(2)27(46(6)34(50)30(22-16-54-17-22)44-32(49)26-9-7-8-10-45(26)5)13-28(53-21(4)47)33-43-25(18-55-33)31(48)42-24(11-20(3)35(51)52)12-29-40-14-23(15-41-29)36(37,38)39/h14-15,18-20,22,24,26-28,30H,7-13,16-17H2,1-6H3,(H,42,48)(H,44,49)(H,51,52)/t20-,24+,26+,27+,28+,30-/m0/s1
InChIKeyYRABFHAZBGYYSF-APPJLNAQSA-N
MW813.97 g/mol
LogP4.21
Rot. Bonds17

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid (PubChem CID 122521475) has the molecular formula C36H50F3N7O7S2 and a molecular weight of 813.97 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]amino]pentyl]-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-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid
PubChem CID122521475
Molecular FormulaC36H50F3N7O7S2
Molecular Weight813.97 g/mol
Exact Mass813.32
IUPAC Name(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid
SMILESCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C1CSC1)c1nc(C(=O)N[C@@H](Cc2ncc(C(F)(F)F)cn2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C36H50F3N7O7S2/c1-19(2)27(46(6)34(50)30(22-16-54-17-22)44-32(49)26-9-7-8-10-45(26)5)13-28(53-21(4)47)33-43-25(18-55-33)31(48)42-24(11-20(3)35(51)52)12-29-40-14-23(15-41-29)36(37,38)39/h14-15,18-20,22,24,26-28,30H,7-13,16-17H2,1-6H3,(H,42,48)(H,44,49)(H,51,52)/t20-,24+,26+,27+,28+,30-/m0/s1
InChIKeyYRABFHAZBGYYSF-APPJLNAQSA-N
XLogP4.21
TPSA184.02 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.97
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]amino]pentyl]-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-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]amino]pentyl]-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-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid (CID 122521475) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]amino]pentyl]-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-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]amino]pentyl]-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-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid is CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C1CSC1)c1nc(C(=O)N[C@@H](Cc2ncc(C(F)(F)F)cn2)C[C@H](C)C(=O)O)cs1.
What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid?
The InChIKey is YRABFHAZBGYYSF-APPJLNAQSA-N. The full InChI is InChI=1S/C36H50F3N7O7S2/c1-19(2)27(46(6)34(50)30(22-16-54-17-22)44-32(49)26-9-7-8-10-45(26)5)13-28(53-21(4)47)33-43-25(18-55-33)31(48)42-24(11-20(3)35(51)52)12-29-40-14-23(15-41-29)36(37,38)39/h14-15,18-20,22,24,26-28,30H,7-13,16-17H2,1-6H3,(H,42,48)(H,44,49)(H,51,52)/t20-,24+,26+,27+,28+,30-/m0/s1.
What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid?
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid has a molecular weight of 813.97 g/mol, XLogP of 4.21, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(thietan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid is sourced from PubChem (CID 122521475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).