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

C23H33N3O6 — CID 90677176

IUPAC(E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=O)N/C(=C\c1ccco1)C(=O)N[C@H](C(=O)N[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
InChIInChI=1S/C23H33N3O6/c1-13(2)17(11-14(3)22(30)31)25-21(29)19(23(5,6)7)26-20(28)18(24-15(4)27)12-16-9-8-10-32-16/h8-13,17,19H,1-7H3,(H,24,27)(H,25,29)(H,26,28)(H,30,31)/b14-11+,18-12-/t17-,19-/m1/s1
InChIKeyRLEKGJTWDKNLPO-DWDPRXLDSA-N
MW447.53 g/mol
LogP2.46
Rot. Bonds9

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

(E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid (PubChem CID 90677176) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
PubChem CID90677176
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name(E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=O)N/C(=C\c1ccco1)C(=O)N[C@H](C(=O)N[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
InChIInChI=1S/C23H33N3O6/c1-13(2)17(11-14(3)22(30)31)25-21(29)19(23(5,6)7)26-20(28)18(24-15(4)27)12-16-9-8-10-32-16/h8-13,17,19H,1-7H3,(H,24,27)(H,25,29)(H,26,28)(H,30,31)/b14-11+,18-12-/t17-,19-/m1/s1
InChIKeyRLEKGJTWDKNLPO-DWDPRXLDSA-N
XLogP2.46
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid (CID 90677176) is (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid is CC(=O)N/C(=C\c1ccco1)C(=O)N[C@H](C(=O)N[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C.
What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is RLEKGJTWDKNLPO-DWDPRXLDSA-N. The full InChI is InChI=1S/C23H33N3O6/c1-13(2)17(11-14(3)22(30)31)25-21(29)19(23(5,6)7)26-20(28)18(24-15(4)27)12-16-9-8-10-32-16/h8-13,17,19H,1-7H3,(H,24,27)(H,25,29)(H,26,28)(H,30,31)/b14-11+,18-12-/t17-,19-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 447.53 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 90677176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).