6-[[(Z)-but-2-enoyl]-formylamino]-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide

C24H32N4O6 — CID 177233769

IUPAC6-[[(Z)-but-2-enoyl]-formylamino]-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide
SMILESC/C=C\C(=O)N(C=O)CCCCCC(=O)NCC(=O)NCC(=O)N[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C24H32N4O6/c1-2-9-24(34)28(18-30)13-8-4-7-12-21(31)25-15-22(32)26-16-23(33)27-20(17-29)14-19-10-5-3-6-11-19/h2-3,5-6,9-11,17-18,20H,4,7-8,12-16H2,1H3,(H,25,31)(H,26,32)(H,27,33)/b9-2-/t20-/m0/s1
InChIKeyATJXAIYRVRUPSJ-WINJOEAFSA-N
MW472.54 g/mol
LogP0.27
Rot. Bonds16

About 6-[[(Z)-but-2-enoyl]-formylamino]-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide

6-[[(Z)-but-2-enoyl]-formylamino]-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide (PubChem CID 177233769) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is 6-[[(Z)-but-2-enoyl]-formylamino]-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide.

Molecular Properties

Compound Name6-[[(Z)-but-2-enoyl]-formylamino]-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide
PubChem CID177233769
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Name6-[[(Z)-but-2-enoyl]-formylamino]-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide
SMILESC/C=C\C(=O)N(C=O)CCCCCC(=O)NCC(=O)NCC(=O)N[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C24H32N4O6/c1-2-9-24(34)28(18-30)13-8-4-7-12-21(31)25-15-22(32)26-16-23(33)27-20(17-29)14-19-10-5-3-6-11-19/h2-3,5-6,9-11,17-18,20H,4,7-8,12-16H2,1H3,(H,25,31)(H,26,32)(H,27,33)/b9-2-/t20-/m0/s1
InChIKeyATJXAIYRVRUPSJ-WINJOEAFSA-N
XLogP0.27
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-but-2-enoyl]-formylamino]-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide?
The IUPAC name of 6-[[(Z)-but-2-enoyl]-formylamino]-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide (CID 177233769) is 6-[[(Z)-but-2-enoyl]-formylamino]-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide.
What is the SMILES notation for 6-[[(Z)-but-2-enoyl]-formylamino]-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide?
The canonical SMILES for 6-[[(Z)-but-2-enoyl]-formylamino]-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide is C/C=C\C(=O)N(C=O)CCCCCC(=O)NCC(=O)NCC(=O)N[C@H](C=O)Cc1ccccc1.
What is the InChIKey of 6-[[(Z)-but-2-enoyl]-formylamino]-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide?
The InChIKey is ATJXAIYRVRUPSJ-WINJOEAFSA-N. The full InChI is InChI=1S/C24H32N4O6/c1-2-9-24(34)28(18-30)13-8-4-7-12-21(31)25-15-22(32)26-16-23(33)27-20(17-29)14-19-10-5-3-6-11-19/h2-3,5-6,9-11,17-18,20H,4,7-8,12-16H2,1H3,(H,25,31)(H,26,32)(H,27,33)/b9-2-/t20-/m0/s1.
What are the key properties of 6-[[(Z)-but-2-enoyl]-formylamino]-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide?
6-[[(Z)-but-2-enoyl]-formylamino]-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide has a molecular weight of 472.54 g/mol, XLogP of 0.27, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-but-2-enoyl]-formylamino]-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide is sourced from PubChem (CID 177233769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).