methyl (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoate

C37H55FN4O6S — CID 161202999

About methyl (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoate

methyl (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoate (PubChem CID 161202999) has the molecular formula C37H55FN4O6S and a molecular weight of 702.93 g/mol. Its IUPAC name is methyl (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoate
• PubChem CID: 161202999
• Molecular Formula: C37H55FN4O6S
• Molecular Weight: 702.93 g/mol
• Exact Mass: 702.38
• IUPAC Name: methyl (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoate
• SMILES: CCC(C)[C@H](CC(=O)C1CCCN1C)C(=O)N(C)C(C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(F)cc2)C[C@H](C)C(=O)OC)cs1)C(C)C
• InChI: InChI=1S/C37H55FN4O6S/c1-9-23(4)28(19-32(43)30-11-10-16-41(30)6)36(46)42(7)31(22(2)3)20-33(44)35-40-29(21-49-35)34(45)39-27(17-24(5)37(47)48-8)18-25-12-14-26(38)15-13-25/h12-15,21-24,27-28,30-31,33,44H,9-11,16-20H2,1-8H3,(H,39,45)/t23?,24-,27+,28-,30?,31?,33+/m0/s1
• InChIKey: VOMIPBDKURTQBS-BAWURSLSSA-N
• XLogP: 5.44
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.93
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoate?

The IUPAC name of methyl (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoate (CID 161202999) is methyl (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoate.

What is the SMILES notation for methyl (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoate?

The canonical SMILES for methyl (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoate is CCC(C)[C@H](CC(=O)C1CCCN1C)C(=O)N(C)C(C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(F)cc2)C[C@H](C)C(=O)OC)cs1)C(C)C.

What is the InChIKey of methyl (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoate?

The InChIKey is VOMIPBDKURTQBS-BAWURSLSSA-N. The full InChI is InChI=1S/C37H55FN4O6S/c1-9-23(4)28(19-32(43)30-11-10-16-41(30)6)36(46)42(7)31(22(2)3)20-33(44)35-40-29(21-49-35)34(45)39-27(17-24(5)37(47)48-8)18-25-12-14-26(38)15-13-25/h12-15,21-24,27-28,30-31,33,44H,9-11,16-20H2,1-8H3,(H,39,45)/t23?,24-,27+,28-,30?,31?,33+/m0/s1.

What are the key properties of methyl (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoate?

methyl (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoate has a molecular weight of 702.93 g/mol, XLogP of 5.44, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpyrrolidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoate is sourced from PubChem (CID 161202999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).