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

C37H61N5O9 — CID 101409654

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

[(2R,3S)-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoyl]amino]-4-oxobutan-2-yl] acetate (PubChem CID 101409654) has the molecular formula C37H61N5O9 and a molecular weight of 719.92 g/mol. Its IUPAC name is [(2R,3S)-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoyl]amino]-4-oxobutan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S)-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoyl]amino]-4-oxobutan-2-yl] acetate
• PubChem CID: 101409654
• Molecular Formula: C37H61N5O9
• Molecular Weight: 719.92 g/mol
• Exact Mass: 719.45
• IUPAC Name: [(2R,3S)-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoyl]amino]-4-oxobutan-2-yl] acetate
• SMILES: CCCCCCCC(=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/C37H61N5O9/c1-11-12-13-14-15-16-30(45)39(9)28(19-22(2)3)34(47)38-32(25(7)51-26(8)43)36(49)40(10)33(23(4)5)37(50)41-21-27(44)20-29(41)35(48)42-24(6)17-18-31(42)46/h17-18,22-25,27-29,32-33,44H,11-16,19-21H2,1-10H3,(H,38,47)/t24-,25-,27+,28+,29+,32+,33+/m1/s1
• InChIKey: LJXCMWIXKXYBMH-OYJSCRMISA-N
• XLogP: 2.41
• TPSA: 173.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.92
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S)-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoyl]amino]-4-oxobutan-2-yl] acetate (CID 101409654) is [(2R,3S)-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoyl]amino]-4-oxobutan-2-yl] acetate.

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

The canonical SMILES for [(2R,3S)-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoyl]amino]-4-oxobutan-2-yl] acetate is CCCCCCCC(=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 [(2R,3S)-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoyl]amino]-4-oxobutan-2-yl] acetate?

The InChIKey is LJXCMWIXKXYBMH-OYJSCRMISA-N. The full InChI is InChI=1S/C37H61N5O9/c1-11-12-13-14-15-16-30(45)39(9)28(19-22(2)3)34(47)38-32(25(7)51-26(8)43)36(49)40(10)33(23(4)5)37(50)41-21-27(44)20-29(41)35(48)42-24(6)17-18-31(42)46/h17-18,22-25,27-29,32-33,44H,11-16,19-21H2,1-10H3,(H,38,47)/t24-,25-,27+,28+,29+,32+,33+/m1/s1.

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

[(2R,3S)-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoyl]amino]-4-oxobutan-2-yl] acetate has a molecular weight of 719.92 g/mol, XLogP of 2.41, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoyl]amino]-4-oxobutan-2-yl] acetate is sourced from PubChem (CID 101409654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).