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

C42H73N5O9 — CID 163066296

IUPAC[(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate
SMILESCCCCCCCCC=CCCCCCCCC(=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
InChIInChI=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)/t30-,31+,32-,34+,35+,37+,38+/m1/s1
InChIKeyDBROSQBUZSJJTF-KYLAXCDDSA-N
MW792.07 g/mol
LogP4.41
Rot. Bonds29

About [(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)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-(octadec-9-enoylamino)butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate (PubChem CID 163066296) 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-(octadec-9-enoylamino)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-(octadec-9-enoylamino)butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate
PubChem CID163066296
Molecular FormulaC42H73N5O9
Molecular Weight792.07 g/mol
Exact Mass791.54
IUPAC Name[(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate
SMILESCCCCCCCCC=CCCCCCCCC(=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
InChIInChI=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)/t30-,31+,32-,34+,35+,37+,38+/m1/s1
InChIKeyDBROSQBUZSJJTF-KYLAXCDDSA-N
XLogP4.41
TPSA200.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500792.07
LogP ≤ 54.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)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-(octadec-9-enoylamino)butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate (CID 163066296) is [(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)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-(octadec-9-enoylamino)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-(octadec-9-enoylamino)butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate is CCCCCCCCC=CCCCCCCCC(=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-(octadec-9-enoylamino)butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate?
The InChIKey is DBROSQBUZSJJTF-KYLAXCDDSA-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)/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-(octadec-9-enoylamino)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-(octadec-9-enoylamino)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-(octadec-9-enoylamino)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 163066296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).