[(2S)-3-(difluoromethoxy)-1-oxo-1-[[(E,2S)-1-oxo-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enoxy]hex-4-en-2-yl]amino]propan-2-yl]carbamic acid;2-methylpropane

C23H38F2N2O6 — CID 144572323

IUPAC[(2S)-3-(difluoromethoxy)-1-oxo-1-[[(E,2S)-1-oxo-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enoxy]hex-4-en-2-yl]amino]propan-2-yl]carbamic acid;2-methylpropane
SMILESC/C=C\C(=C/CC)COC(=O)[C@H](C/C=C/C)NC(=O)[C@H](COC(F)F)NC(=O)O.CC(C)C
InChIInChI=1S/C19H28F2N2O6.C4H10/c1-4-7-10-14(17(25)28-11-13(8-5-2)9-6-3)22-16(24)15(23-19(26)27)12-29-18(20)21;1-4(2)3/h4-5,7-9,14-15,18,23H,6,10-12H2,1-3H3,(H,22,24)(H,26,27);4H,1-3H3/b7-4+,8-5-,13-9+;/t14-,15-;/m0./s1
InChIKeyFMABCJBNXRLXES-PFDZAKLZSA-N
MW476.56 g/mol
LogP4.43
Rot. Bonds13

About [(2S)-3-(difluoromethoxy)-1-oxo-1-[[(E,2S)-1-oxo-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enoxy]hex-4-en-2-yl]amino]propan-2-yl]carbamic acid;2-methylpropane

[(2S)-3-(difluoromethoxy)-1-oxo-1-[[(E,2S)-1-oxo-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enoxy]hex-4-en-2-yl]amino]propan-2-yl]carbamic acid;2-methylpropane (PubChem CID 144572323) has the molecular formula C23H38F2N2O6 and a molecular weight of 476.56 g/mol. Its IUPAC name is [(2S)-3-(difluoromethoxy)-1-oxo-1-[[(E,2S)-1-oxo-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enoxy]hex-4-en-2-yl]amino]propan-2-yl]carbamic acid;2-methylpropane.

Molecular Properties

Compound Name[(2S)-3-(difluoromethoxy)-1-oxo-1-[[(E,2S)-1-oxo-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enoxy]hex-4-en-2-yl]amino]propan-2-yl]carbamic acid;2-methylpropane
PubChem CID144572323
Molecular FormulaC23H38F2N2O6
Molecular Weight476.56 g/mol
Exact Mass476.27
IUPAC Name[(2S)-3-(difluoromethoxy)-1-oxo-1-[[(E,2S)-1-oxo-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enoxy]hex-4-en-2-yl]amino]propan-2-yl]carbamic acid;2-methylpropane
SMILESC/C=C\C(=C/CC)COC(=O)[C@H](C/C=C/C)NC(=O)[C@H](COC(F)F)NC(=O)O.CC(C)C
InChIInChI=1S/C19H28F2N2O6.C4H10/c1-4-7-10-14(17(25)28-11-13(8-5-2)9-6-3)22-16(24)15(23-19(26)27)12-29-18(20)21;1-4(2)3/h4-5,7-9,14-15,18,23H,6,10-12H2,1-3H3,(H,22,24)(H,26,27);4H,1-3H3/b7-4+,8-5-,13-9+;/t14-,15-;/m0./s1
InChIKeyFMABCJBNXRLXES-PFDZAKLZSA-N
XLogP4.43
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(difluoromethoxy)-1-oxo-1-[[(E,2S)-1-oxo-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enoxy]hex-4-en-2-yl]amino]propan-2-yl]carbamic acid;2-methylpropane?
The IUPAC name of [(2S)-3-(difluoromethoxy)-1-oxo-1-[[(E,2S)-1-oxo-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enoxy]hex-4-en-2-yl]amino]propan-2-yl]carbamic acid;2-methylpropane (CID 144572323) is [(2S)-3-(difluoromethoxy)-1-oxo-1-[[(E,2S)-1-oxo-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enoxy]hex-4-en-2-yl]amino]propan-2-yl]carbamic acid;2-methylpropane.
What is the SMILES notation for [(2S)-3-(difluoromethoxy)-1-oxo-1-[[(E,2S)-1-oxo-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enoxy]hex-4-en-2-yl]amino]propan-2-yl]carbamic acid;2-methylpropane?
The canonical SMILES for [(2S)-3-(difluoromethoxy)-1-oxo-1-[[(E,2S)-1-oxo-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enoxy]hex-4-en-2-yl]amino]propan-2-yl]carbamic acid;2-methylpropane is C/C=C\C(=C/CC)COC(=O)[C@H](C/C=C/C)NC(=O)[C@H](COC(F)F)NC(=O)O.CC(C)C.
What is the InChIKey of [(2S)-3-(difluoromethoxy)-1-oxo-1-[[(E,2S)-1-oxo-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enoxy]hex-4-en-2-yl]amino]propan-2-yl]carbamic acid;2-methylpropane?
The InChIKey is FMABCJBNXRLXES-PFDZAKLZSA-N. The full InChI is InChI=1S/C19H28F2N2O6.C4H10/c1-4-7-10-14(17(25)28-11-13(8-5-2)9-6-3)22-16(24)15(23-19(26)27)12-29-18(20)21;1-4(2)3/h4-5,7-9,14-15,18,23H,6,10-12H2,1-3H3,(H,22,24)(H,26,27);4H,1-3H3/b7-4+,8-5-,13-9+;/t14-,15-;/m0./s1.
What are the key properties of [(2S)-3-(difluoromethoxy)-1-oxo-1-[[(E,2S)-1-oxo-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enoxy]hex-4-en-2-yl]amino]propan-2-yl]carbamic acid;2-methylpropane?
[(2S)-3-(difluoromethoxy)-1-oxo-1-[[(E,2S)-1-oxo-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enoxy]hex-4-en-2-yl]amino]propan-2-yl]carbamic acid;2-methylpropane has a molecular weight of 476.56 g/mol, XLogP of 4.43, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(difluoromethoxy)-1-oxo-1-[[(E,2S)-1-oxo-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enoxy]hex-4-en-2-yl]amino]propan-2-yl]carbamic acid;2-methylpropane is sourced from PubChem (CID 144572323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).