(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide

C40H71N5O8 — CID 122177447

About (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide

(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 122177447) has the molecular formula C40H71N5O8 and a molecular weight of 750.03 g/mol. Its IUPAC name is (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 122177447
• Molecular Formula: C40H71N5O8
• Molecular Weight: 750.03 g/mol
• Exact Mass: 749.53
• IUPAC Name: (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide
• 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](CCO)C(=O)N[C@@H](C)C=O)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C40H71N5O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(49)43-36(31(6)48)40(53)45-26-29(4)25-33(45)38(51)44-35(28(2)3)39(52)42-32(23-24-46)37(50)41-30(5)27-47/h14-15,27-33,35-36,46,48H,7-13,16-26H2,1-6H3,(H,41,50)(H,42,52)(H,43,49)(H,44,51)/b15-14-/t29-,30+,31-,32+,33+,35+,36+/m1/s1
• InChIKey: CZLLOPRJUYUCQD-AFRNNPFGSA-N
• XLogP: 3.84
• TPSA: 194.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.03
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide (CID 122177447) is (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide 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](CCO)C(=O)N[C@@H](C)C=O)C(C)C)[C@@H](C)O.

What is the InChIKey of (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide?

The InChIKey is CZLLOPRJUYUCQD-AFRNNPFGSA-N. The full InChI is InChI=1S/C40H71N5O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(49)43-36(31(6)48)40(53)45-26-29(4)25-33(45)38(51)44-35(28(2)3)39(52)42-32(23-24-46)37(50)41-30(5)27-47/h14-15,27-33,35-36,46,48H,7-13,16-26H2,1-6H3,(H,41,50)(H,42,52)(H,43,49)(H,44,51)/b15-14-/t29-,30+,31-,32+,33+,35+,36+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 750.03 g/mol, XLogP of 3.84, 28 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122177447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).