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

C35H42F3N6O7P — CID 163577125

IUPAC(2S)-2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESC[C@H](NP(=O)(Oc1ccc2c(c1)Oc1cc(NCC(F)(F)F)ccc1C21OCc2ccccc21)C(C)(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C35H42F3N6O7P/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/h5-6,8-9,11-14,16-17,20,27,42H,7,10,15,18-19H2,1-4H3,(H,43,45)(H,44,48)(H,46,47)(H4,39,40,41)/t20-,27-,35?,52?/m0/s1
InChIKeyGELHCSFOPIBZBZ-YGYCYRKMSA-N
MW746.72 g/mol
LogP5.56
Rot. Bonds13

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

(2S)-2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 163577125) has the molecular formula C35H42F3N6O7P and a molecular weight of 746.72 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID163577125
Molecular FormulaC35H42F3N6O7P
Molecular Weight746.72 g/mol
Exact Mass746.28
IUPAC Name(2S)-2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESC[C@H](NP(=O)(Oc1ccc2c(c1)Oc1cc(NCC(F)(F)F)ccc1C21OCc2ccccc21)C(C)(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C35H42F3N6O7P/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/h5-6,8-9,11-14,16-17,20,27,42H,7,10,15,18-19H2,1-4H3,(H,43,45)(H,44,48)(H,46,47)(H4,39,40,41)/t20-,27-,35?,52?/m0/s1
InChIKeyGELHCSFOPIBZBZ-YGYCYRKMSA-N
XLogP5.56
TPSA199.62 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.72
LogP ≤ 55.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 163577125) is (2S)-2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is C[C@H](NP(=O)(Oc1ccc2c(c1)Oc1cc(NCC(F)(F)F)ccc1C21OCc2ccccc21)C(C)(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is GELHCSFOPIBZBZ-YGYCYRKMSA-N. The full InChI is InChI=1S/C35H42F3N6O7P/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/h5-6,8-9,11-14,16-17,20,27,42H,7,10,15,18-19H2,1-4H3,(H,43,45)(H,44,48)(H,46,47)(H4,39,40,41)/t20-,27-,35?,52?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 746.72 g/mol, XLogP of 5.56, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 163577125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).