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

C39H65N5O9 — CID 44576048

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

[(2S,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutan-2-yl] acetate (PubChem CID 44576048) has the molecular formula C39H65N5O9 and a molecular weight of 747.97 g/mol. Its IUPAC name is [(2S,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutan-2-yl] acetate
• PubChem CID: 44576048
• Molecular Formula: C39H65N5O9
• Molecular Weight: 747.97 g/mol
• Exact Mass: 747.48
• IUPAC Name: [(2S,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-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)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@H](C)OC(C)=O
• InChI: InChI=1S/C39H65N5O9/c1-13-14-15-24(6)19-25(7)36(49)41(11)30(18-22(2)3)35(48)40-33(27(9)53-28(10)45)38(51)42(12)34(23(4)5)39(52)43-21-29(46)20-31(43)37(50)44-26(8)16-17-32(44)47/h16-17,22-27,29-31,33-34,46H,13-15,18-21H2,1-12H3,(H,40,48)/t24-,25-,26+,27+,29+,30+,31+,33+,34+/m1/s1
• InChIKey: MSXKGFVHTYHBSG-SHMFXOQKSA-N
• XLogP: 2.91
• TPSA: 173.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.97
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutan-2-yl] acetate (CID 44576048) is [(2S,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutan-2-yl] acetate.

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

The canonical SMILES for [(2S,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-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)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@H](C)OC(C)=O.

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

The InChIKey is MSXKGFVHTYHBSG-SHMFXOQKSA-N. The full InChI is InChI=1S/C39H65N5O9/c1-13-14-15-24(6)19-25(7)36(49)41(11)30(18-22(2)3)35(48)40-33(27(9)53-28(10)45)38(51)42(12)34(23(4)5)39(52)43-21-29(46)20-31(43)37(50)44-26(8)16-17-32(44)47/h16-17,22-27,29-31,33-34,46H,13-15,18-21H2,1-12H3,(H,40,48)/t24-,25-,26+,27+,29+,30+,31+,33+,34+/m1/s1.

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

[(2S,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutan-2-yl] acetate has a molecular weight of 747.97 g/mol, XLogP of 2.91, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutan-2-yl] acetate is sourced from PubChem (CID 44576048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).