2-[3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylcyclobutyl]acetic acid

C32H51N5O7S — CID 122521680

About 2-[3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylcyclobutyl]acetic acid

2-[3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylcyclobutyl]acetic acid (PubChem CID 122521680) has the molecular formula C32H51N5O7S and a molecular weight of 649.86 g/mol. Its IUPAC name is 2-[3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylcyclobutyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylcyclobutyl]acetic acid
• PubChem CID: 122521680
• Molecular Formula: C32H51N5O7S
• Molecular Weight: 649.86 g/mol
• Exact Mass: 649.35
• IUPAC Name: 2-[3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylcyclobutyl]acetic acid
• SMILES: CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)C)c1nc(C(=O)NC2CC(CC(=O)O)C2C)cs1
• InChI: InChI=1S/C32H51N5O7S/c1-17(2)25(37(8)32(43)28(18(3)4)35-30(42)24-11-9-10-12-36(24)7)15-26(44-20(6)38)31-34-23(16-45-31)29(41)33-22-13-21(19(22)5)14-27(39)40/h16-19,21-22,24-26,28H,9-15H2,1-8H3,(H,33,41)(H,35,42)(H,39,40)/t19?,21?,22?,24?,25-,26-,28+/m1/s1
• InChIKey: VGIOXXRXOLQKQC-HTHLGNQPSA-N
• XLogP: 3.47
• TPSA: 158.24 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	649.86
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylcyclobutyl]acetic acid?

The IUPAC name of 2-[3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylcyclobutyl]acetic acid (CID 122521680) is 2-[3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylcyclobutyl]acetic acid.

What is the SMILES notation for 2-[3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylcyclobutyl]acetic acid?

The canonical SMILES for 2-[3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylcyclobutyl]acetic acid is CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)C)c1nc(C(=O)NC2CC(CC(=O)O)C2C)cs1.

What is the InChIKey of 2-[3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylcyclobutyl]acetic acid?

The InChIKey is VGIOXXRXOLQKQC-HTHLGNQPSA-N. The full InChI is InChI=1S/C32H51N5O7S/c1-17(2)25(37(8)32(43)28(18(3)4)35-30(42)24-11-9-10-12-36(24)7)15-26(44-20(6)38)31-34-23(16-45-31)29(41)33-22-13-21(19(22)5)14-27(39)40/h16-19,21-22,24-26,28H,9-15H2,1-8H3,(H,33,41)(H,35,42)(H,39,40)/t19?,21?,22?,24?,25-,26-,28+/m1/s1.

What are the key properties of 2-[3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylcyclobutyl]acetic acid?

2-[3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylcyclobutyl]acetic acid has a molecular weight of 649.86 g/mol, XLogP of 3.47, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylcyclobutyl]acetic acid is sourced from PubChem (CID 122521680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).