[(1R,3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate

C26H43N5O5S — CID 175865111

About [(1R,3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate

[(1R,3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate (PubChem CID 175865111) has the molecular formula C26H43N5O5S and a molecular weight of 537.73 g/mol. Its IUPAC name is [(1R,3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
• PubChem CID: 175865111
• Molecular Formula: C26H43N5O5S
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.30
• IUPAC Name: [(1R,3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(N)=O)cs1)C(C)C
• InChI: InChI=1S/C26H43N5O5S/c1-8-16(4)22(29-24(34)19-11-9-10-12-30(19)6)26(35)31(7)20(15(2)3)13-21(36-17(5)32)25-28-18(14-37-25)23(27)33/h14-16,19-22H,8-13H2,1-7H3,(H2,27,33)(H,29,34)/t16-,19+,20+,21+,22-/m0/s1
• InChIKey: OXHKZQDCLXQXQA-VBVPVEISSA-N
• XLogP: 2.73
• TPSA: 134.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?

The IUPAC name of [(1R,3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate (CID 175865111) is [(1R,3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate.

What is the SMILES notation for [(1R,3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?

The canonical SMILES for [(1R,3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(N)=O)cs1)C(C)C.

What is the InChIKey of [(1R,3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?

The InChIKey is OXHKZQDCLXQXQA-VBVPVEISSA-N. The full InChI is InChI=1S/C26H43N5O5S/c1-8-16(4)22(29-24(34)19-11-9-10-12-30(19)6)26(35)31(7)20(15(2)3)13-21(36-17(5)32)25-28-18(14-37-25)23(27)33/h14-16,19-22H,8-13H2,1-7H3,(H2,27,33)(H,29,34)/t16-,19+,20+,21+,22-/m0/s1.

What are the key properties of [(1R,3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?

[(1R,3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate has a molecular weight of 537.73 g/mol, XLogP of 2.73, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate is sourced from PubChem (CID 175865111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).