[(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[(1-methyl-4-phenylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

C32H48N4O4S — CID 130343500

About [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[(1-methyl-4-phenylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

[(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[(1-methyl-4-phenylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (PubChem CID 130343500) has the molecular formula C32H48N4O4S and a molecular weight of 584.83 g/mol. Its IUPAC name is [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[(1-methyl-4-phenylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[(1-methyl-4-phenylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
• PubChem CID: 130343500
• Molecular Formula: C32H48N4O4S
• Molecular Weight: 584.83 g/mol
• Exact Mass: 584.34
• IUPAC Name: [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[(1-methyl-4-phenylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
• SMILES: CC[C@H](C)CC(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NCC2(c3ccccc3)CCN(C)CC2)cs1)C(C)C
• InChI: InChI=1S/C32H48N4O4S/c1-8-23(4)18-29(38)36(7)27(22(2)3)19-28(40-24(5)37)31-34-26(20-41-31)30(39)33-21-32(14-16-35(6)17-15-32)25-12-10-9-11-13-25/h9-13,20,22-23,27-28H,8,14-19,21H2,1-7H3,(H,33,39)/t23-,27+,28+/m0/s1
• InChIKey: KMKKMTRVGUALQH-MLKSZZLFSA-N
• XLogP: 5.45
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.83
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[(1-methyl-4-phenylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The IUPAC name of [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[(1-methyl-4-phenylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (CID 130343500) is [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[(1-methyl-4-phenylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

What is the SMILES notation for [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[(1-methyl-4-phenylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The canonical SMILES for [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[(1-methyl-4-phenylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is CC[C@H](C)CC(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NCC2(c3ccccc3)CCN(C)CC2)cs1)C(C)C.

What is the InChIKey of [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[(1-methyl-4-phenylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The InChIKey is KMKKMTRVGUALQH-MLKSZZLFSA-N. The full InChI is InChI=1S/C32H48N4O4S/c1-8-23(4)18-29(38)36(7)27(22(2)3)19-28(40-24(5)37)31-34-26(20-41-31)30(39)33-21-32(14-16-35(6)17-15-32)25-12-10-9-11-13-25/h9-13,20,22-23,27-28H,8,14-19,21H2,1-7H3,(H,33,39)/t23-,27+,28+/m0/s1.

What are the key properties of [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[(1-methyl-4-phenylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

[(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[(1-methyl-4-phenylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate has a molecular weight of 584.83 g/mol, XLogP of 5.45, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[(1-methyl-4-phenylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is sourced from PubChem (CID 130343500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).