ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C26H39N3O6 — CID 86294796

IUPACethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)/C(=C/c1ccco1)NC(C)=O)C(C)(C)C
InChIInChI=1S/C26H39N3O6/c1-10-34-25(33)17(4)14-21(16(2)3)29(9)24(32)22(26(6,7)8)28-23(31)20(27-18(5)30)15-19-12-11-13-35-19/h11-16,21-22H,10H2,1-9H3,(H,27,30)(H,28,31)/b17-14+,20-15-/t21-,22-/m1/s1
InChIKeyDFXCPUSMSWWOHT-ZIWPZCJISA-N
MW489.61 g/mol
LogP3.28
Rot. Bonds10

About ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 86294796) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID86294796
Molecular FormulaC26H39N3O6
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)/C(=C/c1ccco1)NC(C)=O)C(C)(C)C
InChIInChI=1S/C26H39N3O6/c1-10-34-25(33)17(4)14-21(16(2)3)29(9)24(32)22(26(6,7)8)28-23(31)20(27-18(5)30)15-19-12-11-13-35-19/h11-16,21-22H,10H2,1-9H3,(H,27,30)(H,28,31)/b17-14+,20-15-/t21-,22-/m1/s1
InChIKeyDFXCPUSMSWWOHT-ZIWPZCJISA-N
XLogP3.28
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 86294796) is ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)/C(=C/c1ccco1)NC(C)=O)C(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is DFXCPUSMSWWOHT-ZIWPZCJISA-N. The full InChI is InChI=1S/C26H39N3O6/c1-10-34-25(33)17(4)14-21(16(2)3)29(9)24(32)22(26(6,7)8)28-23(31)20(27-18(5)30)15-19-12-11-13-35-19/h11-16,21-22H,10H2,1-9H3,(H,27,30)(H,28,31)/b17-14+,20-15-/t21-,22-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 489.61 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 86294796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).