(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C43H63N5O7S — CID 122521531

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 122521531) has the molecular formula C43H63N5O7S and a molecular weight of 794.07 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 122521531
• Molecular Formula: C43H63N5O7S
• Molecular Weight: 794.07 g/mol
• Exact Mass: 793.44
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C12CC(C(C)(C)C)(C1)C2)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C43H63N5O7S/c1-26(2)33(48(9)39(52)35(42-23-43(24-42,25-42)41(5,6)7)46-37(51)32-17-13-14-18-47(32)8)21-34(55-28(4)49)38-45-31(22-56-38)36(50)44-30(19-27(3)40(53)54)20-29-15-11-10-12-16-29/h10-12,15-16,22,26-27,30,32-35H,13-14,17-21,23-25H2,1-9H3,(H,44,50)(H,46,51)(H,53,54)/t27-,30+,32+,33+,34+,35+,42?,43?/m0/s1
• InChIKey: ZROWDDDFGZZAQQ-KADSANFVSA-N
• XLogP: 6.26
• TPSA: 158.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.07
LogP ≤ 5	6.26
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-acetyloxy-3-[[(2S)-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 122521531) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C12CC(C(C)(C)C)(C1)C2)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-acetyloxy-3-[[(2S)-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is ZROWDDDFGZZAQQ-KADSANFVSA-N. The full InChI is InChI=1S/C43H63N5O7S/c1-26(2)33(48(9)39(52)35(42-23-43(24-42,25-42)41(5,6)7)46-37(51)32-17-13-14-18-47(32)8)21-34(55-28(4)49)38-45-31(22-56-38)36(50)44-30(19-27(3)40(53)54)20-29-15-11-10-12-16-29/h10-12,15-16,22,26-27,30,32-35H,13-14,17-21,23-25H2,1-9H3,(H,44,50)(H,46,51)(H,53,54)/t27-,30+,32+,33+,34+,35+,42?,43?/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 794.07 g/mol, XLogP of 6.26, 17 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-acetyloxy-3-[[(2S)-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 122521531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).