[(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate

C42H73N5O9 — CID 122177446

About [(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate

[(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate (PubChem CID 122177446) has the molecular formula C42H73N5O9 and a molecular weight of 792.07 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate.

Molecular Properties

• Compound Name: [(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate
• PubChem CID: 122177446
• Molecular Formula: C42H73N5O9
• Molecular Weight: 792.07 g/mol
• Exact Mass: 791.54
• IUPAC Name: [(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCOC(C)=O)C(=O)N[C@@H](C)C=O)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C42H73N5O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36(51)45-38(32(6)49)42(55)47-27-30(4)26-35(47)40(53)46-37(29(2)3)41(54)44-34(24-25-56-33(7)50)39(52)43-31(5)28-48/h15-16,28-32,34-35,37-38,49H,8-14,17-27H2,1-7H3,(H,43,52)(H,44,54)(H,45,51)(H,46,53)/b16-15-/t30-,31+,32-,34+,35+,37+,38+/m1/s1
• InChIKey: DBROSQBUZSJJTF-DXRGBPBVSA-N
• XLogP: 4.41
• TPSA: 200.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	792.07
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate?

The IUPAC name of [(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate (CID 122177446) is [(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate.

What is the SMILES notation for [(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate?

The canonical SMILES for [(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCOC(C)=O)C(=O)N[C@@H](C)C=O)C(C)C)[C@@H](C)O.

What is the InChIKey of [(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate?

The InChIKey is DBROSQBUZSJJTF-DXRGBPBVSA-N. The full InChI is InChI=1S/C42H73N5O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36(51)45-38(32(6)49)42(55)47-27-30(4)26-35(47)40(53)46-37(29(2)3)41(54)44-34(24-25-56-33(7)50)39(52)43-31(5)28-48/h15-16,28-32,34-35,37-38,49H,8-14,17-27H2,1-7H3,(H,43,52)(H,44,54)(H,45,51)(H,46,53)/b16-15-/t30-,31+,32-,34+,35+,37+,38+/m1/s1.

What are the key properties of [(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate?

[(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate has a molecular weight of 792.07 g/mol, XLogP of 4.41, 29 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate is sourced from PubChem (CID 122177446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).