[(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate

C39H67N5O8 — CID 139291990

About [(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate

[(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate (PubChem CID 139291990) has the molecular formula C39H67N5O8 and a molecular weight of 733.99 g/mol. Its IUPAC name is [(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate
• PubChem CID: 139291990
• Molecular Formula: C39H67N5O8
• Molecular Weight: 733.99 g/mol
• Exact Mass: 733.50
• IUPAC Name: [(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate
• SMILES: CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)CC[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O
• InChI: InChI=1S/C39H67N5O8/c1-13-14-16-25(6)22-26(7)36(48)41(11)31(21-23(2)3)35(47)40-33(28(9)52-29(10)45)38(50)42(12)34(24(4)5)39(51)43-20-15-17-30(43)37(49)44-27(8)18-19-32(44)46/h23-28,30-31,33-34H,13-22H2,1-12H3,(H,40,47)/t25-,26-,27+,28-,30+,31+,33+,34+/m1/s1
• InChIKey: OCCYUODFQWSREN-APCQCXEZSA-N
• XLogP: 4.16
• TPSA: 153.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.99
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate?

The IUPAC name of [(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate (CID 139291990) is [(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate.

What is the SMILES notation for [(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate?

The canonical SMILES for [(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate is CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)CC[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O.

What is the InChIKey of [(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate?

The InChIKey is OCCYUODFQWSREN-APCQCXEZSA-N. The full InChI is InChI=1S/C39H67N5O8/c1-13-14-16-25(6)22-26(7)36(48)41(11)31(21-23(2)3)35(47)40-33(28(9)52-29(10)45)38(50)42(12)34(24(4)5)39(51)43-20-15-17-30(43)37(49)44-27(8)18-19-32(44)46/h23-28,30-31,33-34H,13-22H2,1-12H3,(H,40,47)/t25-,26-,27+,28-,30+,31+,33+,34+/m1/s1.

What are the key properties of [(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate?

[(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate has a molecular weight of 733.99 g/mol, XLogP of 4.16, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate is sourced from PubChem (CID 139291990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).