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

C25H37N3O6 — CID 90677169

IUPACethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-3-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1ccoc1)NC(C)=O)C(C)(C)C)C(C)C
InChIInChI=1S/C25H37N3O6/c1-9-34-24(32)16(4)12-19(15(2)3)27-23(31)21(25(6,7)8)28-22(30)20(26-17(5)29)13-18-10-11-33-14-18/h10-15,19,21H,9H2,1-8H3,(H,26,29)(H,27,31)(H,28,30)/b16-12+,20-13-/t19-,21-/m1/s1
InChIKeyRFTWXVOTMSUZNS-PNAQWGLRSA-N
MW475.59 g/mol
LogP2.94
Rot. Bonds10

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

ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-3-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate (PubChem CID 90677169) has the molecular formula C25H37N3O6 and a molecular weight of 475.59 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-3-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-3-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate
PubChem CID90677169
Molecular FormulaC25H37N3O6
Molecular Weight475.59 g/mol
Exact Mass475.27
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-3-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1ccoc1)NC(C)=O)C(C)(C)C)C(C)C
InChIInChI=1S/C25H37N3O6/c1-9-34-24(32)16(4)12-19(15(2)3)27-23(31)21(25(6,7)8)28-22(30)20(26-17(5)29)13-18-10-11-33-14-18/h10-15,19,21H,9H2,1-8H3,(H,26,29)(H,27,31)(H,28,30)/b16-12+,20-13-/t19-,21-/m1/s1
InChIKeyRFTWXVOTMSUZNS-PNAQWGLRSA-N
XLogP2.94
TPSA126.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.94
H-Bond Donors ≤ 53
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-3-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-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-3-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-3-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate (CID 90677169) is ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-3-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-3-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-3-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1ccoc1)NC(C)=O)C(C)(C)C)C(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-3-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate?
The InChIKey is RFTWXVOTMSUZNS-PNAQWGLRSA-N. The full InChI is InChI=1S/C25H37N3O6/c1-9-34-24(32)16(4)12-19(15(2)3)27-23(31)21(25(6,7)8)28-22(30)20(26-17(5)29)13-18-10-11-33-14-18/h10-15,19,21H,9H2,1-8H3,(H,26,29)(H,27,31)(H,28,30)/b16-12+,20-13-/t19-,21-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-3-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-3-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate has a molecular weight of 475.59 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 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-3-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 90677169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).