2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoic acid

C35H44F3N6O7P — CID 163485912

IUPAC2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoic acid
SMILESC[C@H](NP(=O)(Oc1ccc2c(c1)Oc1cc(NCC(F)(F)F)ccc1C21OCc2ccccc21)C(C)(C)C)C(=O)NC(CCCNC(N)N)C(=O)O
InChIInChI=1S/C35H44F3N6O7P/c1-20(30(45)43-27(31(46)47)10-7-15-41-32(39)40)44-52(48,33(2,3)4)51-23-12-14-26-29(17-23)50-28-16-22(42-19-34(36,37)38)11-13-25(28)35(26)24-9-6-5-8-21(24)18-49-35/h5-6,8-9,11-14,16-17,20,27,32,41-42H,7,10,15,18-19,39-40H2,1-4H3,(H,43,45)(H,44,48)(H,46,47)/t20-,27?,35?,52?/m0/s1
InChIKeyCINGWPMLPAKCTH-OHAZUBPESA-N
MW748.74 g/mol
LogP5.08
Rot. Bonds14

About 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoic acid

2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoic acid (PubChem CID 163485912) has the molecular formula C35H44F3N6O7P and a molecular weight of 748.74 g/mol. Its IUPAC name is 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoic acid
PubChem CID163485912
Molecular FormulaC35H44F3N6O7P
Molecular Weight748.74 g/mol
Exact Mass748.30
IUPAC Name2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoic acid
SMILESC[C@H](NP(=O)(Oc1ccc2c(c1)Oc1cc(NCC(F)(F)F)ccc1C21OCc2ccccc21)C(C)(C)C)C(=O)NC(CCCNC(N)N)C(=O)O
InChIInChI=1S/C35H44F3N6O7P/c1-20(30(45)43-27(31(46)47)10-7-15-41-32(39)40)44-52(48,33(2,3)4)51-23-12-14-26-29(17-23)50-28-16-22(42-19-34(36,37)38)11-13-25(28)35(26)24-9-6-5-8-21(24)18-49-35/h5-6,8-9,11-14,16-17,20,27,32,41-42H,7,10,15,18-19,39-40H2,1-4H3,(H,43,45)(H,44,48)(H,46,47)/t20-,27?,35?,52?/m0/s1
InChIKeyCINGWPMLPAKCTH-OHAZUBPESA-N
XLogP5.08
TPSA199.29 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.74
LogP ≤ 55.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoic acid?
The IUPAC name of 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoic acid (CID 163485912) is 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoic acid.
What is the SMILES notation for 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoic acid?
The canonical SMILES for 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoic acid is C[C@H](NP(=O)(Oc1ccc2c(c1)Oc1cc(NCC(F)(F)F)ccc1C21OCc2ccccc21)C(C)(C)C)C(=O)NC(CCCNC(N)N)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoic acid?
The InChIKey is CINGWPMLPAKCTH-OHAZUBPESA-N. The full InChI is InChI=1S/C35H44F3N6O7P/c1-20(30(45)43-27(31(46)47)10-7-15-41-32(39)40)44-52(48,33(2,3)4)51-23-12-14-26-29(17-23)50-28-16-22(42-19-34(36,37)38)11-13-25(28)35(26)24-9-6-5-8-21(24)18-49-35/h5-6,8-9,11-14,16-17,20,27,32,41-42H,7,10,15,18-19,39-40H2,1-4H3,(H,43,45)(H,44,48)(H,46,47)/t20-,27?,35?,52?/m0/s1.
What are the key properties of 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoic acid?
2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoic acid has a molecular weight of 748.74 g/mol, XLogP of 5.08, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoic acid is sourced from PubChem (CID 163485912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).