(2S)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbicyclo[1.1.1]pentane-1-carboxylic acid

C32H43N5O7S — CID 134494017

About (2S)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbicyclo[1.1.1]pentane-1-carboxylic acid

(2S)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 134494017) has the molecular formula C32H43N5O7S and a molecular weight of 641.79 g/mol. Its IUPAC name is (2S)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 134494017
• Molecular Formula: C32H43N5O7S
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.29
• IUPAC Name: (2S)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)c1ccccn1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC23CC(C(=O)O)(C2)[C@@H]3C)cs1)C(C)C
• InChI: InChI=1S/C32H43N5O7S/c1-8-18(4)25(35-26(39)21-11-9-10-12-33-21)29(41)37(7)23(17(2)3)13-24(44-20(6)38)28-34-22(14-45-28)27(40)36-32-15-31(16-32,19(32)5)30(42)43/h9-12,14,17-19,23-25H,8,13,15-16H2,1-7H3,(H,35,39)(H,36,40)(H,42,43)/t18-,19-,23+,24+,25-,31?,32?/m0/s1
• InChIKey: AZGYSWOMHDSUSS-GIOWFEIMSA-N
• XLogP: 3.84
• TPSA: 167.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.79
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of (2S)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbicyclo[1.1.1]pentane-1-carboxylic acid (CID 134494017) is (2S)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for (2S)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for (2S)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbicyclo[1.1.1]pentane-1-carboxylic acid is CC[C@H](C)[C@H](NC(=O)c1ccccn1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC23CC(C(=O)O)(C2)[C@@H]3C)cs1)C(C)C.

What is the InChIKey of (2S)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is AZGYSWOMHDSUSS-GIOWFEIMSA-N. The full InChI is InChI=1S/C32H43N5O7S/c1-8-18(4)25(35-26(39)21-11-9-10-12-33-21)29(41)37(7)23(17(2)3)13-24(44-20(6)38)28-34-22(14-45-28)27(40)36-32-15-31(16-32,19(32)5)30(42)43/h9-12,14,17-19,23-25H,8,13,15-16H2,1-7H3,(H,35,39)(H,36,40)(H,42,43)/t18-,19-,23+,24+,25-,31?,32?/m0/s1.

What are the key properties of (2S)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbicyclo[1.1.1]pentane-1-carboxylic acid?

(2S)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 641.79 g/mol, XLogP of 3.84, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 134494017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).