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

C41H67N5O10 — CID 10350334

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

[(3S,5S)-1-[(2S)-2-[[(2S)-3-acetyloxy-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-5-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-3-yl] acetate (PubChem CID 10350334) has the molecular formula C41H67N5O10 and a molecular weight of 790.01 g/mol. Its IUPAC name is [(3S,5S)-1-[(2S)-2-[[(2S)-3-acetyloxy-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-5-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5S)-1-[(2S)-2-[[(2S)-3-acetyloxy-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-5-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-3-yl] acetate
• PubChem CID: 10350334
• Molecular Formula: C41H67N5O10
• Molecular Weight: 790.01 g/mol
• Exact Mass: 789.49
• IUPAC Name: [(3S,5S)-1-[(2S)-2-[[(2S)-3-acetyloxy-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-5-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-3-yl] acetate
• SMILES: CCCCC(C)CC(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](OC(C)=O)C[C@H]1C(=O)N1C(=O)C=CC1C)C(C)C)C(C)OC(C)=O
• InChI: InChI=1S/C41H67N5O10/c1-14-15-16-25(6)20-26(7)38(51)43(12)32(19-23(2)3)37(50)42-35(28(9)55-29(10)47)40(53)44(13)36(24(4)5)41(54)45-22-31(56-30(11)48)21-33(45)39(52)46-27(8)17-18-34(46)49/h17-18,23-28,31-33,35-36H,14-16,19-22H2,1-13H3,(H,42,50)/t25?,26?,27?,28?,31-,32-,33-,35-,36-/m0/s1
• InChIKey: WKJPELRXTIGDFS-LTGJHXJOSA-N
• XLogP: 3.48
• TPSA: 180.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.01
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,5S)-1-[(2S)-2-[[(2S)-3-acetyloxy-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-5-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-3-yl] acetate (CID 10350334) is [(3S,5S)-1-[(2S)-2-[[(2S)-3-acetyloxy-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-5-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-3-yl] acetate.

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

The canonical SMILES for [(3S,5S)-1-[(2S)-2-[[(2S)-3-acetyloxy-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-5-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-3-yl] acetate is CCCCC(C)CC(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](OC(C)=O)C[C@H]1C(=O)N1C(=O)C=CC1C)C(C)C)C(C)OC(C)=O.

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

The InChIKey is WKJPELRXTIGDFS-LTGJHXJOSA-N. The full InChI is InChI=1S/C41H67N5O10/c1-14-15-16-25(6)20-26(7)38(51)43(12)32(19-23(2)3)37(50)42-35(28(9)55-29(10)47)40(53)44(13)36(24(4)5)41(54)45-22-31(56-30(11)48)21-33(45)39(52)46-27(8)17-18-34(46)49/h17-18,23-28,31-33,35-36H,14-16,19-22H2,1-13H3,(H,42,50)/t25?,26?,27?,28?,31-,32-,33-,35-,36-/m0/s1.

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

[(3S,5S)-1-[(2S)-2-[[(2S)-3-acetyloxy-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-5-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-3-yl] acetate has a molecular weight of 790.01 g/mol, XLogP of 3.48, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-1-[(2S)-2-[[(2S)-3-acetyloxy-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-5-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-3-yl] acetate is sourced from PubChem (CID 10350334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).