(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3R)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C40H63N5O7S — CID 129207596

About (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3R)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3R)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 129207596) has the molecular formula C40H63N5O7S and a molecular weight of 758.04 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3R)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3R)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 129207596
• Molecular Formula: C40H63N5O7S
• Molecular Weight: 758.04 g/mol
• Exact Mass: 757.44
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3R)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)OC(C)(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C40H63N5O7S/c1-11-51-33(37-42-30(24-53-37)35(46)41-29(21-26(4)39(49)50)22-28-17-13-12-14-18-28)23-32(25(2)3)45(10)38(48)34(27(5)52-40(6,7)8)43-36(47)31-19-15-16-20-44(31)9/h12-14,17-18,24-27,29,31-34H,11,15-16,19-23H2,1-10H3,(H,41,46)(H,43,47)(H,49,50)/t26-,27+,29+,31+,32+,33+,34-/m0/s1
• InChIKey: FUEIKGWVKAKSFT-XIWNAKAKSA-N
• XLogP: 5.72
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.04
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3R)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3R)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 129207596) is (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3R)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3R)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3R)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)OC(C)(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3R)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is FUEIKGWVKAKSFT-XIWNAKAKSA-N. The full InChI is InChI=1S/C40H63N5O7S/c1-11-51-33(37-42-30(24-53-37)35(46)41-29(21-26(4)39(49)50)22-28-17-13-12-14-18-28)23-32(25(2)3)45(10)38(48)34(27(5)52-40(6,7)8)43-36(47)31-19-15-16-20-44(31)9/h12-14,17-18,24-27,29,31-34H,11,15-16,19-23H2,1-10H3,(H,41,46)(H,43,47)(H,49,50)/t26-,27+,29+,31+,32+,33+,34-/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3R)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3R)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 758.04 g/mol, XLogP of 5.72, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3R)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 129207596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).