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-thiazol-4-yl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid

C32H51N5O6S — CID 155214647

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-thiazol-4-yl]methylamino]-1-bicyclo[1.1.1]pentanyl]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-thiazol-4-yl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid (PubChem CID 155214647) has the molecular formula C32H51N5O6S and a molecular weight of 633.86 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-thiazol-4-yl]methylamino]-1-bicyclo[1.1.1]pentanyl]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-thiazol-4-yl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid
• PubChem CID: 155214647
• Molecular Formula: C32H51N5O6S
• Molecular Weight: 633.86 g/mol
• Exact Mass: 633.36
• 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-thiazol-4-yl]methylamino]-1-bicyclo[1.1.1]pentanyl]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(CNC23CC(CC(=O)O)(C2)C3)cs1
• InChI: InChI=1S/C32H51N5O6S/c1-19(2)24(37(7)30(42)27(20(3)4)35-28(41)23-10-8-9-11-36(23)6)12-25(43-21(5)38)29-34-22(15-44-29)14-33-32-16-31(17-32,18-32)13-26(39)40/h15,19-20,23-25,27,33H,8-14,16-18H2,1-7H3,(H,35,41)(H,39,40)/t23?,24-,25-,27+,31?,32?/m1/s1
• InChIKey: FZKPUUGXBZPAGB-AVLXCDBKSA-N
• XLogP: 3.73
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.86
LogP ≤ 5	3.73
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-thiazol-4-yl]methylamino]-1-bicyclo[1.1.1]pentanyl]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-thiazol-4-yl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid (CID 155214647) 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-thiazol-4-yl]methylamino]-1-bicyclo[1.1.1]pentanyl]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-thiazol-4-yl]methylamino]-1-bicyclo[1.1.1]pentanyl]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-thiazol-4-yl]methylamino]-1-bicyclo[1.1.1]pentanyl]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(CNC23CC(CC(=O)O)(C2)C3)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-thiazol-4-yl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid?

The InChIKey is FZKPUUGXBZPAGB-AVLXCDBKSA-N. The full InChI is InChI=1S/C32H51N5O6S/c1-19(2)24(37(7)30(42)27(20(3)4)35-28(41)23-10-8-9-11-36(23)6)12-25(43-21(5)38)29-34-22(15-44-29)14-33-32-16-31(17-32,18-32)13-26(39)40/h15,19-20,23-25,27,33H,8-14,16-18H2,1-7H3,(H,35,41)(H,39,40)/t23?,24-,25-,27+,31?,32?/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-thiazol-4-yl]methylamino]-1-bicyclo[1.1.1]pentanyl]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-thiazol-4-yl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid has a molecular weight of 633.86 g/mol, XLogP of 3.73, 15 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-thiazol-4-yl]methylamino]-1-bicyclo[1.1.1]pentanyl]acetic acid is sourced from PubChem (CID 155214647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).