(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid

C42H61F3N4O8S — CID 58391181

IUPAC(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid
SMILESCCC(C)C(CC(=O)C1CCCCN1C)C(=O)N(CCOC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C42H61F3N4O8S/c1-9-26(4)32(22-36(51)34-12-10-11-17-48(34)7)40(53)49(18-19-56-8)35(25(2)3)23-37(57-28(6)50)39-47-33(24-58-39)38(52)46-31(20-27(5)41(54)55)21-29-13-15-30(16-14-29)42(43,44)45/h13-16,24-27,31-32,34-35,37H,9-12,17-23H2,1-8H3,(H,46,52)(H,54,55)/t26?,27-,31+,32?,34?,35+,37+/m0/s1
InChIKeyFRRQRBOWWAUDPB-GEPPIBSDSA-N
MW839.03 g/mol
LogP7.21
Rot. Bonds22

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 58391181) has the molecular formula C42H61F3N4O8S and a molecular weight of 839.03 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID58391181
Molecular FormulaC42H61F3N4O8S
Molecular Weight839.03 g/mol
Exact Mass838.42
IUPAC Name(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid
SMILESCCC(C)C(CC(=O)C1CCCCN1C)C(=O)N(CCOC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C42H61F3N4O8S/c1-9-26(4)32(22-36(51)34-12-10-11-17-48(34)7)40(53)49(18-19-56-8)35(25(2)3)23-37(57-28(6)50)39-47-33(24-58-39)38(52)46-31(20-27(5)41(54)55)21-29-13-15-30(16-14-29)42(43,44)45/h13-16,24-27,31-32,34-35,37H,9-12,17-23H2,1-8H3,(H,46,52)(H,54,55)/t26?,27-,31+,32?,34?,35+,37+/m0/s1
InChIKeyFRRQRBOWWAUDPB-GEPPIBSDSA-N
XLogP7.21
TPSA155.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.03
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]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-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid (CID 58391181) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid is CCC(C)C(CC(=O)C1CCCCN1C)C(=O)N(CCOC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)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-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is FRRQRBOWWAUDPB-GEPPIBSDSA-N. The full InChI is InChI=1S/C42H61F3N4O8S/c1-9-26(4)32(22-36(51)34-12-10-11-17-48(34)7)40(53)49(18-19-56-8)35(25(2)3)23-37(57-28(6)50)39-47-33(24-58-39)38(52)46-31(20-27(5)41(54)55)21-29-13-15-30(16-14-29)42(43,44)45/h13-16,24-27,31-32,34-35,37H,9-12,17-23H2,1-8H3,(H,46,52)(H,54,55)/t26?,27-,31+,32?,34?,35+,37+/m0/s1.
What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 839.03 g/mol, XLogP of 7.21, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 58391181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).