(2S)-2-[[(18E)-18-[(E)-butan-2-ylidenehydrazinylidene]nonadecanoyl]amino]-5-oxo-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid;1-(2-propoxyethoxy)propan-2-one

C43H80N4O10 — CID 145128632

About (2S)-2-[[(18E)-18-[(E)-butan-2-ylidenehydrazinylidene]nonadecanoyl]amino]-5-oxo-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid;1-(2-propoxyethoxy)propan-2-one

(2S)-2-[[(18E)-18-[(E)-butan-2-ylidenehydrazinylidene]nonadecanoyl]amino]-5-oxo-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid;1-(2-propoxyethoxy)propan-2-one (PubChem CID 145128632) has the molecular formula C43H80N4O10 and a molecular weight of 813.13 g/mol. Its IUPAC name is (2S)-2-[[(18E)-18-[(E)-butan-2-ylidenehydrazinylidene]nonadecanoyl]amino]-5-oxo-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid;1-(2-propoxyethoxy)propan-2-one.

Molecular Properties

• Compound Name: (2S)-2-[[(18E)-18-[(E)-butan-2-ylidenehydrazinylidene]nonadecanoyl]amino]-5-oxo-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid;1-(2-propoxyethoxy)propan-2-one
• PubChem CID: 145128632
• Molecular Formula: C43H80N4O10
• Molecular Weight: 813.13 g/mol
• Exact Mass: 812.59
• IUPAC Name: (2S)-2-[[(18E)-18-[(E)-butan-2-ylidenehydrazinylidene]nonadecanoyl]amino]-5-oxo-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid;1-(2-propoxyethoxy)propan-2-one
• SMILES: CC/C(C)=N/N=C(\C)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(C)=O)C(=O)O.CCCOCCOCC(C)=O
• InChI: InChI=1S/C35H64N4O7.C8H16O3/c1-5-29(2)38-39-30(3)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-34(42)37-32(35(43)44)22-23-33(41)36-24-25-45-26-27-46-28-31(4)40;1-3-4-10-5-6-11-7-8(2)9/h32H,5-28H2,1-4H3,(H,36,41)(H,37,42)(H,43,44);3-7H2,1-2H3/b38-29+,39-30+;/t32-;/m0./s1
• InChIKey: KSHZGCPWLONOEQ-XODZMUMHSA-N
• XLogP: 7.58
• TPSA: 191.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.13
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(18E)-18-[(E)-butan-2-ylidenehydrazinylidene]nonadecanoyl]amino]-5-oxo-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid;1-(2-propoxyethoxy)propan-2-one?

The IUPAC name of (2S)-2-[[(18E)-18-[(E)-butan-2-ylidenehydrazinylidene]nonadecanoyl]amino]-5-oxo-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid;1-(2-propoxyethoxy)propan-2-one (CID 145128632) is (2S)-2-[[(18E)-18-[(E)-butan-2-ylidenehydrazinylidene]nonadecanoyl]amino]-5-oxo-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid;1-(2-propoxyethoxy)propan-2-one.

What is the SMILES notation for (2S)-2-[[(18E)-18-[(E)-butan-2-ylidenehydrazinylidene]nonadecanoyl]amino]-5-oxo-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid;1-(2-propoxyethoxy)propan-2-one?

The canonical SMILES for (2S)-2-[[(18E)-18-[(E)-butan-2-ylidenehydrazinylidene]nonadecanoyl]amino]-5-oxo-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid;1-(2-propoxyethoxy)propan-2-one is CC/C(C)=N/N=C(\C)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(C)=O)C(=O)O.CCCOCCOCC(C)=O.

What is the InChIKey of (2S)-2-[[(18E)-18-[(E)-butan-2-ylidenehydrazinylidene]nonadecanoyl]amino]-5-oxo-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid;1-(2-propoxyethoxy)propan-2-one?

The InChIKey is KSHZGCPWLONOEQ-XODZMUMHSA-N. The full InChI is InChI=1S/C35H64N4O7.C8H16O3/c1-5-29(2)38-39-30(3)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-34(42)37-32(35(43)44)22-23-33(41)36-24-25-45-26-27-46-28-31(4)40;1-3-4-10-5-6-11-7-8(2)9/h32H,5-28H2,1-4H3,(H,36,41)(H,37,42)(H,43,44);3-7H2,1-2H3/b38-29+,39-30+;/t32-;/m0./s1.

What are the key properties of (2S)-2-[[(18E)-18-[(E)-butan-2-ylidenehydrazinylidene]nonadecanoyl]amino]-5-oxo-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid;1-(2-propoxyethoxy)propan-2-one?

(2S)-2-[[(18E)-18-[(E)-butan-2-ylidenehydrazinylidene]nonadecanoyl]amino]-5-oxo-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid;1-(2-propoxyethoxy)propan-2-one has a molecular weight of 813.13 g/mol, XLogP of 7.58, 39 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(18E)-18-[(E)-butan-2-ylidenehydrazinylidene]nonadecanoyl]amino]-5-oxo-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid;1-(2-propoxyethoxy)propan-2-one is sourced from PubChem (CID 145128632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).