(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(3R)-2-methyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C40H61N5O6S — CID 129208146

About (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(3R)-2-methyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]pentanoyl]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,3S)-3-methyl-2-[[(3R)-2-methyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 129208146) has the molecular formula C40H61N5O6S and a molecular weight of 740.02 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(3R)-2-methyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]pentanoyl]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,3S)-3-methyl-2-[[(3R)-2-methyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 129208146
• Molecular Formula: C40H61N5O6S
• Molecular Weight: 740.02 g/mol
• Exact Mass: 739.43
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(3R)-2-methyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]pentanoyl]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]1C2CCC(CC2)N1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C40H61N5O6S/c1-9-25(5)34(43-37(47)35-28-16-18-30(19-17-28)44(35)7)39(48)45(8)32(24(3)4)22-33(51-10-2)38-42-31(23-52-38)36(46)41-29(20-26(6)40(49)50)21-27-14-12-11-13-15-27/h11-15,23-26,28-30,32-35H,9-10,16-22H2,1-8H3,(H,41,46)(H,43,47)(H,49,50)/t25-,26-,28?,29+,30?,32+,33+,34-,35+/m0/s1
• InChIKey: YVRJUWMPIPLZCW-UEDPKIHFSA-N
• XLogP: 5.95
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.02
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(3R)-2-methyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]pentanoyl]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,3S)-3-methyl-2-[[(3R)-2-methyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 129208146) is (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(3R)-2-methyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]pentanoyl]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,3S)-3-methyl-2-[[(3R)-2-methyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]pentanoyl]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,3S)-3-methyl-2-[[(3R)-2-methyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]pentanoyl]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]1C2CCC(CC2)N1C)[C@@H](C)CC)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,3S)-3-methyl-2-[[(3R)-2-methyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is YVRJUWMPIPLZCW-UEDPKIHFSA-N. The full InChI is InChI=1S/C40H61N5O6S/c1-9-25(5)34(43-37(47)35-28-16-18-30(19-17-28)44(35)7)39(48)45(8)32(24(3)4)22-33(51-10-2)38-42-31(23-52-38)36(46)41-29(20-26(6)40(49)50)21-27-14-12-11-13-15-27/h11-15,23-26,28-30,32-35H,9-10,16-22H2,1-8H3,(H,41,46)(H,43,47)(H,49,50)/t25-,26-,28?,29+,30?,32+,33+,34-,35+/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(3R)-2-methyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]pentanoyl]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,3S)-3-methyl-2-[[(3R)-2-methyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 740.02 g/mol, XLogP of 5.95, 19 rotatable bonds, 3 hydrogen bond donors, and 8 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,3S)-3-methyl-2-[[(3R)-2-methyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 129208146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).