[(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate

C47H70N6O9S2 — CID 158419459

About [(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate

[(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate (PubChem CID 158419459) has the molecular formula C47H70N6O9S2 and a molecular weight of 927.24 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate
• PubChem CID: 158419459
• Molecular Formula: C47H70N6O9S2
• Molecular Weight: 927.24 g/mol
• Exact Mass: 926.46
• IUPAC Name: [(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate
• SMILES: CCC[C@H](Cc1ccc(O)c(NC(=O)CCCN2C(=O)CC(SC)C2=O)c1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1
• InChI: InChI=1S/C47H70N6O9S2/c1-10-15-32(22-31-18-19-38(55)34(23-31)49-42(57)17-14-21-53-43(58)26-41(63-9)47(53)61)48-44(59)35-27-64-45(50-35)40(62-30(6)54)25-37(28(3)4)52(8)46(60)33(29(5)11-2)24-39(56)36-16-12-13-20-51(36)7/h18-19,23,27-29,32-33,36-37,40-41,55H,10-17,20-22,24-26H2,1-9H3,(H,48,59)(H,49,57)/t29-,32+,33-,36+,37+,40+,41?/m0/s1
• InChIKey: PQRUSPGTCFAQMH-CCBIASQWSA-N
• XLogP: 6.78
• TPSA: 195.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.24
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate?

The IUPAC name of [(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate (CID 158419459) is [(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate.

What is the SMILES notation for [(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate?

The canonical SMILES for [(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate is CCC[C@H](Cc1ccc(O)c(NC(=O)CCCN2C(=O)CC(SC)C2=O)c1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1.

What is the InChIKey of [(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate?

The InChIKey is PQRUSPGTCFAQMH-CCBIASQWSA-N. The full InChI is InChI=1S/C47H70N6O9S2/c1-10-15-32(22-31-18-19-38(55)34(23-31)49-42(57)17-14-21-53-43(58)26-41(63-9)47(53)61)48-44(59)35-27-64-45(50-35)40(62-30(6)54)25-37(28(3)4)52(8)46(60)33(29(5)11-2)24-39(56)36-16-12-13-20-51(36)7/h18-19,23,27-29,32-33,36-37,40-41,55H,10-17,20-22,24-26H2,1-9H3,(H,48,59)(H,49,57)/t29-,32+,33-,36+,37+,40+,41?/m0/s1.

What are the key properties of [(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate?

[(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate has a molecular weight of 927.24 g/mol, XLogP of 6.78, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate is sourced from PubChem (CID 158419459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).