(Z)-2-[2-[[(2S)-2-aminoheptanoyl]amino]propanoylamino]-4-[(Z)-prop-1-enyl]hept-4-enamide;ethane;1,1,1-trifluoropropane

C29H59F3N4O3 — CID 169180608

IUPAC(Z)-2-[2-[[(2S)-2-aminoheptanoyl]amino]propanoylamino]-4-[(Z)-prop-1-enyl]hept-4-enamide;ethane;1,1,1-trifluoropropane
SMILESC/C=C\C(=C/CC)CC(NC(=O)C(C)NC(=O)[C@@H](N)CCCCC)C(N)=O.CC.CC.CC.CCC(F)(F)F
InChIInChI=1S/C20H36N4O3.C3H5F3.3C2H6/c1-5-8-9-12-16(21)20(27)23-14(4)19(26)24-17(18(22)25)13-15(10-6-2)11-7-3;1-2-3(4,5)6;3*1-2/h6,10-11,14,16-17H,5,7-9,12-13,21H2,1-4H3,(H2,22,25)(H,23,27)(H,24,26);2H2,1H3;3*1-2H3/b10-6-,15-11+;;;;/t14?,16-,17?;;;;/m0..../s1
InChIKeyBLLNHOBEALLCQX-APEZBTQKSA-N
MW568.81 g/mol
LogP6.71
Rot. Bonds13

About (Z)-2-[2-[[(2S)-2-aminoheptanoyl]amino]propanoylamino]-4-[(Z)-prop-1-enyl]hept-4-enamide;ethane;1,1,1-trifluoropropane

(Z)-2-[2-[[(2S)-2-aminoheptanoyl]amino]propanoylamino]-4-[(Z)-prop-1-enyl]hept-4-enamide;ethane;1,1,1-trifluoropropane (PubChem CID 169180608) has the molecular formula C29H59F3N4O3 and a molecular weight of 568.81 g/mol. Its IUPAC name is (Z)-2-[2-[[(2S)-2-aminoheptanoyl]amino]propanoylamino]-4-[(Z)-prop-1-enyl]hept-4-enamide;ethane;1,1,1-trifluoropropane.

Molecular Properties

Compound Name(Z)-2-[2-[[(2S)-2-aminoheptanoyl]amino]propanoylamino]-4-[(Z)-prop-1-enyl]hept-4-enamide;ethane;1,1,1-trifluoropropane
PubChem CID169180608
Molecular FormulaC29H59F3N4O3
Molecular Weight568.81 g/mol
Exact Mass568.45
IUPAC Name(Z)-2-[2-[[(2S)-2-aminoheptanoyl]amino]propanoylamino]-4-[(Z)-prop-1-enyl]hept-4-enamide;ethane;1,1,1-trifluoropropane
SMILESC/C=C\C(=C/CC)CC(NC(=O)C(C)NC(=O)[C@@H](N)CCCCC)C(N)=O.CC.CC.CC.CCC(F)(F)F
InChIInChI=1S/C20H36N4O3.C3H5F3.3C2H6/c1-5-8-9-12-16(21)20(27)23-14(4)19(26)24-17(18(22)25)13-15(10-6-2)11-7-3;1-2-3(4,5)6;3*1-2/h6,10-11,14,16-17H,5,7-9,12-13,21H2,1-4H3,(H2,22,25)(H,23,27)(H,24,26);2H2,1H3;3*1-2H3/b10-6-,15-11+;;;;/t14?,16-,17?;;;;/m0..../s1
InChIKeyBLLNHOBEALLCQX-APEZBTQKSA-N
XLogP6.71
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.81
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-[[(2S)-2-aminoheptanoyl]amino]propanoylamino]-4-[(Z)-prop-1-enyl]hept-4-enamide;ethane;1,1,1-trifluoropropane?
The IUPAC name of (Z)-2-[2-[[(2S)-2-aminoheptanoyl]amino]propanoylamino]-4-[(Z)-prop-1-enyl]hept-4-enamide;ethane;1,1,1-trifluoropropane (CID 169180608) is (Z)-2-[2-[[(2S)-2-aminoheptanoyl]amino]propanoylamino]-4-[(Z)-prop-1-enyl]hept-4-enamide;ethane;1,1,1-trifluoropropane.
What is the SMILES notation for (Z)-2-[2-[[(2S)-2-aminoheptanoyl]amino]propanoylamino]-4-[(Z)-prop-1-enyl]hept-4-enamide;ethane;1,1,1-trifluoropropane?
The canonical SMILES for (Z)-2-[2-[[(2S)-2-aminoheptanoyl]amino]propanoylamino]-4-[(Z)-prop-1-enyl]hept-4-enamide;ethane;1,1,1-trifluoropropane is C/C=C\C(=C/CC)CC(NC(=O)C(C)NC(=O)[C@@H](N)CCCCC)C(N)=O.CC.CC.CC.CCC(F)(F)F.
What is the InChIKey of (Z)-2-[2-[[(2S)-2-aminoheptanoyl]amino]propanoylamino]-4-[(Z)-prop-1-enyl]hept-4-enamide;ethane;1,1,1-trifluoropropane?
The InChIKey is BLLNHOBEALLCQX-APEZBTQKSA-N. The full InChI is InChI=1S/C20H36N4O3.C3H5F3.3C2H6/c1-5-8-9-12-16(21)20(27)23-14(4)19(26)24-17(18(22)25)13-15(10-6-2)11-7-3;1-2-3(4,5)6;3*1-2/h6,10-11,14,16-17H,5,7-9,12-13,21H2,1-4H3,(H2,22,25)(H,23,27)(H,24,26);2H2,1H3;3*1-2H3/b10-6-,15-11+;;;;/t14?,16-,17?;;;;/m0..../s1.
What are the key properties of (Z)-2-[2-[[(2S)-2-aminoheptanoyl]amino]propanoylamino]-4-[(Z)-prop-1-enyl]hept-4-enamide;ethane;1,1,1-trifluoropropane?
(Z)-2-[2-[[(2S)-2-aminoheptanoyl]amino]propanoylamino]-4-[(Z)-prop-1-enyl]hept-4-enamide;ethane;1,1,1-trifluoropropane has a molecular weight of 568.81 g/mol, XLogP of 6.71, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-[[(2S)-2-aminoheptanoyl]amino]propanoylamino]-4-[(Z)-prop-1-enyl]hept-4-enamide;ethane;1,1,1-trifluoropropane is sourced from PubChem (CID 169180608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).