(2S,4E,6E)-2-acetamido-7-hydroxy-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(2-oxo-7-phenylheptyl)amino]propan-2-yl]amino]butan-2-yl]octa-4,6-dienamide

C32H48N4O6 — CID 142846848

IUPAC(2S,4E,6E)-2-acetamido-7-hydroxy-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(2-oxo-7-phenylheptyl)amino]propan-2-yl]amino]butan-2-yl]octa-4,6-dienamide
SMILESCC(=O)N[C@@H](C/C(C)=C/C=C(\C)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)CCCCCc1ccccc1)C(C)C
InChIInChI=1S/C32H48N4O6/c1-21(2)29(36-31(41)28(35-25(6)38)19-22(3)17-18-23(4)37)32(42)34-24(5)30(40)33-20-27(39)16-12-8-11-15-26-13-9-7-10-14-26/h7,9-10,13-14,17-18,21,24,28-29,37H,8,11-12,15-16,19-20H2,1-6H3,(H,33,40)(H,34,42)(H,35,38)(H,36,41)/b22-17+,23-18+/t24-,28-,29-/m0/s1
InChIKeyBCKLSARWRATWGY-FABOAEPTSA-N
MW584.76 g/mol
LogP3.42
Rot. Bonds18

About (2S,4E,6E)-2-acetamido-7-hydroxy-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(2-oxo-7-phenylheptyl)amino]propan-2-yl]amino]butan-2-yl]octa-4,6-dienamide

(2S,4E,6E)-2-acetamido-7-hydroxy-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(2-oxo-7-phenylheptyl)amino]propan-2-yl]amino]butan-2-yl]octa-4,6-dienamide (PubChem CID 142846848) has the molecular formula C32H48N4O6 and a molecular weight of 584.76 g/mol. Its IUPAC name is (2S,4E,6E)-2-acetamido-7-hydroxy-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(2-oxo-7-phenylheptyl)amino]propan-2-yl]amino]butan-2-yl]octa-4,6-dienamide.

Molecular Properties

Compound Name(2S,4E,6E)-2-acetamido-7-hydroxy-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(2-oxo-7-phenylheptyl)amino]propan-2-yl]amino]butan-2-yl]octa-4,6-dienamide
PubChem CID142846848
Molecular FormulaC32H48N4O6
Molecular Weight584.76 g/mol
Exact Mass584.36
IUPAC Name(2S,4E,6E)-2-acetamido-7-hydroxy-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(2-oxo-7-phenylheptyl)amino]propan-2-yl]amino]butan-2-yl]octa-4,6-dienamide
SMILESCC(=O)N[C@@H](C/C(C)=C/C=C(\C)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)CCCCCc1ccccc1)C(C)C
InChIInChI=1S/C32H48N4O6/c1-21(2)29(36-31(41)28(35-25(6)38)19-22(3)17-18-23(4)37)32(42)34-24(5)30(40)33-20-27(39)16-12-8-11-15-26-13-9-7-10-14-26/h7,9-10,13-14,17-18,21,24,28-29,37H,8,11-12,15-16,19-20H2,1-6H3,(H,33,40)(H,34,42)(H,35,38)(H,36,41)/b22-17+,23-18+/t24-,28-,29-/m0/s1
InChIKeyBCKLSARWRATWGY-FABOAEPTSA-N
XLogP3.42
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.76
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4E,6E)-2-acetamido-7-hydroxy-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(2-oxo-7-phenylheptyl)amino]propan-2-yl]amino]butan-2-yl]octa-4,6-dienamide?
The IUPAC name of (2S,4E,6E)-2-acetamido-7-hydroxy-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(2-oxo-7-phenylheptyl)amino]propan-2-yl]amino]butan-2-yl]octa-4,6-dienamide (CID 142846848) is (2S,4E,6E)-2-acetamido-7-hydroxy-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(2-oxo-7-phenylheptyl)amino]propan-2-yl]amino]butan-2-yl]octa-4,6-dienamide.
What is the SMILES notation for (2S,4E,6E)-2-acetamido-7-hydroxy-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(2-oxo-7-phenylheptyl)amino]propan-2-yl]amino]butan-2-yl]octa-4,6-dienamide?
The canonical SMILES for (2S,4E,6E)-2-acetamido-7-hydroxy-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(2-oxo-7-phenylheptyl)amino]propan-2-yl]amino]butan-2-yl]octa-4,6-dienamide is CC(=O)N[C@@H](C/C(C)=C/C=C(\C)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)CCCCCc1ccccc1)C(C)C.
What is the InChIKey of (2S,4E,6E)-2-acetamido-7-hydroxy-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(2-oxo-7-phenylheptyl)amino]propan-2-yl]amino]butan-2-yl]octa-4,6-dienamide?
The InChIKey is BCKLSARWRATWGY-FABOAEPTSA-N. The full InChI is InChI=1S/C32H48N4O6/c1-21(2)29(36-31(41)28(35-25(6)38)19-22(3)17-18-23(4)37)32(42)34-24(5)30(40)33-20-27(39)16-12-8-11-15-26-13-9-7-10-14-26/h7,9-10,13-14,17-18,21,24,28-29,37H,8,11-12,15-16,19-20H2,1-6H3,(H,33,40)(H,34,42)(H,35,38)(H,36,41)/b22-17+,23-18+/t24-,28-,29-/m0/s1.
What are the key properties of (2S,4E,6E)-2-acetamido-7-hydroxy-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(2-oxo-7-phenylheptyl)amino]propan-2-yl]amino]butan-2-yl]octa-4,6-dienamide?
(2S,4E,6E)-2-acetamido-7-hydroxy-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(2-oxo-7-phenylheptyl)amino]propan-2-yl]amino]butan-2-yl]octa-4,6-dienamide has a molecular weight of 584.76 g/mol, XLogP of 3.42, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E,6E)-2-acetamido-7-hydroxy-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(2-oxo-7-phenylheptyl)amino]propan-2-yl]amino]butan-2-yl]octa-4,6-dienamide is sourced from PubChem (CID 142846848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).