2-[(4S)-4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-hydrazinyl-3-methylbut-1-enyl]amino]-6-(hydroxymethyl)oxane-3,5-diol

C25H39F3N6O8S — CID 129143377

IUPAC2-[(4S)-4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-hydrazinyl-3-methylbut-1-enyl]amino]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCC(C)/C(=C/NC1C(O)C(CO)OC(SC2OC(CO)C(O)[C@H](N(N)/C=C(\N)c3cc(F)c(F)c(F)c3)C2O)C1O)NN
InChIInChI=1S/C25H39F3N6O8S/c1-9(2)14(33-30)5-32-18-20(37)15(7-35)41-24(22(18)39)43-25-23(40)19(21(38)16(8-36)42-25)34(31)6-13(29)10-3-11(26)17(28)12(27)4-10/h3-6,9,15-16,18-25,32-33,35-40H,7-8,29-31H2,1-2H3/b13-6-,14-5-/t15?,16?,18?,19-,20?,21?,22?,23?,24?,25?/m0/s1
InChIKeyOREXYTQCGXJVGS-ZNEKZHEHSA-N
MW640.68 g/mol
LogP-2.56
Rot. Bonds11

About 2-[(4S)-4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-hydrazinyl-3-methylbut-1-enyl]amino]-6-(hydroxymethyl)oxane-3,5-diol

2-[(4S)-4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-hydrazinyl-3-methylbut-1-enyl]amino]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 129143377) has the molecular formula C25H39F3N6O8S and a molecular weight of 640.68 g/mol. Its IUPAC name is 2-[(4S)-4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-hydrazinyl-3-methylbut-1-enyl]amino]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name2-[(4S)-4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-hydrazinyl-3-methylbut-1-enyl]amino]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID129143377
Molecular FormulaC25H39F3N6O8S
Molecular Weight640.68 g/mol
Exact Mass640.25
IUPAC Name2-[(4S)-4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-hydrazinyl-3-methylbut-1-enyl]amino]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCC(C)/C(=C/NC1C(O)C(CO)OC(SC2OC(CO)C(O)[C@H](N(N)/C=C(\N)c3cc(F)c(F)c(F)c3)C2O)C1O)NN
InChIInChI=1S/C25H39F3N6O8S/c1-9(2)14(33-30)5-32-18-20(37)15(7-35)41-24(22(18)39)43-25-23(40)19(21(38)16(8-36)42-25)34(31)6-13(29)10-3-11(26)17(28)12(27)4-10/h3-6,9,15-16,18-25,32-33,35-40H,7-8,29-31H2,1-2H3/b13-6-,14-5-/t15?,16?,18?,19-,20?,21?,22?,23?,24?,25?/m0/s1
InChIKeyOREXYTQCGXJVGS-ZNEKZHEHSA-N
XLogP-2.56
TPSA245.20 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 5-2.56
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4S)-4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-hydrazinyl-3-methylbut-1-enyl]amino]-6-(hydroxymethyl)oxane-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-hydrazinyl-3-methylbut-1-enyl]amino]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 2-[(4S)-4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-hydrazinyl-3-methylbut-1-enyl]amino]-6-(hydroxymethyl)oxane-3,5-diol (CID 129143377) is 2-[(4S)-4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-hydrazinyl-3-methylbut-1-enyl]amino]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 2-[(4S)-4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-hydrazinyl-3-methylbut-1-enyl]amino]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 2-[(4S)-4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-hydrazinyl-3-methylbut-1-enyl]amino]-6-(hydroxymethyl)oxane-3,5-diol is CC(C)/C(=C/NC1C(O)C(CO)OC(SC2OC(CO)C(O)[C@H](N(N)/C=C(\N)c3cc(F)c(F)c(F)c3)C2O)C1O)NN.
What is the InChIKey of 2-[(4S)-4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-hydrazinyl-3-methylbut-1-enyl]amino]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is OREXYTQCGXJVGS-ZNEKZHEHSA-N. The full InChI is InChI=1S/C25H39F3N6O8S/c1-9(2)14(33-30)5-32-18-20(37)15(7-35)41-24(22(18)39)43-25-23(40)19(21(38)16(8-36)42-25)34(31)6-13(29)10-3-11(26)17(28)12(27)4-10/h3-6,9,15-16,18-25,32-33,35-40H,7-8,29-31H2,1-2H3/b13-6-,14-5-/t15?,16?,18?,19-,20?,21?,22?,23?,24?,25?/m0/s1.
What are the key properties of 2-[(4S)-4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-hydrazinyl-3-methylbut-1-enyl]amino]-6-(hydroxymethyl)oxane-3,5-diol?
2-[(4S)-4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-hydrazinyl-3-methylbut-1-enyl]amino]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 640.68 g/mol, XLogP of -2.56, 11 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-hydrazinyl-3-methylbut-1-enyl]amino]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 129143377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).