4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-[2-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)ethyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

C28H39F2N5O7S — CID 129261748

IUPAC4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-[2-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)ethyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESCC(O)C(CO)OC(CN/C=C(\N)c1cccc(F)c1)SC1OC(CO)C(O)C(N(N)/C=C(\N)c2cccc(F)c2)C1O
InChIInChI=1S/C28H39F2N5O7S/c1-15(38)22(13-36)41-24(11-34-10-20(31)16-4-2-6-18(29)8-16)43-28-27(40)25(26(39)23(14-37)42-28)35(33)12-21(32)17-5-3-7-19(30)9-17/h2-10,12,15,22-28,34,36-40H,11,13-14,31-33H2,1H3/b20-10-,21-12-
InChIKeyAWBGNLZXPOWHLV-CIWPVMQZSA-N
MW627.71 g/mol
LogP-0.43
Rot. Bonds14

About 4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-[2-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)ethyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-[2-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)ethyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 129261748) has the molecular formula C28H39F2N5O7S and a molecular weight of 627.71 g/mol. Its IUPAC name is 4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-[2-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)ethyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-[2-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)ethyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID129261748
Molecular FormulaC28H39F2N5O7S
Molecular Weight627.71 g/mol
Exact Mass627.25
IUPAC Name4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-[2-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)ethyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESCC(O)C(CO)OC(CN/C=C(\N)c1cccc(F)c1)SC1OC(CO)C(O)C(N(N)/C=C(\N)c2cccc(F)c2)C1O
InChIInChI=1S/C28H39F2N5O7S/c1-15(38)22(13-36)41-24(11-34-10-20(31)16-4-2-6-18(29)8-16)43-28-27(40)25(26(39)23(14-37)42-28)35(33)12-21(32)17-5-3-7-19(30)9-17/h2-10,12,15,22-28,34,36-40H,11,13-14,31-33H2,1H3/b20-10-,21-12-
InChIKeyAWBGNLZXPOWHLV-CIWPVMQZSA-N
XLogP-0.43
TPSA212.94 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 5-0.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-[2-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)ethyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-[2-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)ethyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (CID 129261748) is 4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-[2-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)ethyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-[2-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)ethyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-[2-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)ethyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is CC(O)C(CO)OC(CN/C=C(\N)c1cccc(F)c1)SC1OC(CO)C(O)C(N(N)/C=C(\N)c2cccc(F)c2)C1O.
What is the InChIKey of 4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-[2-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)ethyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is AWBGNLZXPOWHLV-CIWPVMQZSA-N. The full InChI is InChI=1S/C28H39F2N5O7S/c1-15(38)22(13-36)41-24(11-34-10-20(31)16-4-2-6-18(29)8-16)43-28-27(40)25(26(39)23(14-37)42-28)35(33)12-21(32)17-5-3-7-19(30)9-17/h2-10,12,15,22-28,34,36-40H,11,13-14,31-33H2,1H3/b20-10-,21-12-.
What are the key properties of 4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-[2-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)ethyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-[2-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)ethyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 627.71 g/mol, XLogP of -0.43, 14 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-[2-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)ethyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 129261748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).