ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)butanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate

C24H40N4O6 — CID 11260172

IUPACethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)butanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C1=CCCNC1)C(C)C
InChIInChI=1S/C24H40N4O6/c1-6-34-20(30)10-9-18(12-15(2)3)26-23(32)19(14-29)27-24(33)21(16(4)5)28-22(31)17-8-7-11-25-13-17/h8-10,15-16,18-19,21,25,29H,6-7,11-14H2,1-5H3,(H,26,32)(H,27,33)(H,28,31)/b10-9+/t18-,19+,21+/m1/s1
InChIKeyBXLPVDLKQKJPLI-YOZGGUIQSA-N
MW480.61 g/mol
LogP0.17
Rot. Bonds13

About ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)butanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate

ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)butanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate (PubChem CID 11260172) has the molecular formula C24H40N4O6 and a molecular weight of 480.61 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)butanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)butanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
PubChem CID11260172
Molecular FormulaC24H40N4O6
Molecular Weight480.61 g/mol
Exact Mass480.29
IUPAC Nameethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)butanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C1=CCCNC1)C(C)C
InChIInChI=1S/C24H40N4O6/c1-6-34-20(30)10-9-18(12-15(2)3)26-23(32)19(14-29)27-24(33)21(16(4)5)28-22(31)17-8-7-11-25-13-17/h8-10,15-16,18-19,21,25,29H,6-7,11-14H2,1-5H3,(H,26,32)(H,27,33)(H,28,31)/b10-9+/t18-,19+,21+/m1/s1
InChIKeyBXLPVDLKQKJPLI-YOZGGUIQSA-N
XLogP0.17
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)butanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)butanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)butanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate (CID 11260172) is ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)butanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)butanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)butanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate is CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C1=CCCNC1)C(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)butanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate?
The InChIKey is BXLPVDLKQKJPLI-YOZGGUIQSA-N. The full InChI is InChI=1S/C24H40N4O6/c1-6-34-20(30)10-9-18(12-15(2)3)26-23(32)19(14-29)27-24(33)21(16(4)5)28-22(31)17-8-7-11-25-13-17/h8-10,15-16,18-19,21,25,29H,6-7,11-14H2,1-5H3,(H,26,32)(H,27,33)(H,28,31)/b10-9+/t18-,19+,21+/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)butanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate?
ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)butanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate has a molecular weight of 480.61 g/mol, XLogP of 0.17, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)butanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate is sourced from PubChem (CID 11260172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).