(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C28H43FN4O7S — CID 159337566

IUPAC(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESNC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-].O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CSc2ccccc2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H29FO5S.C6H14N4O2/c23-18-8-5-6-9-21(18)29-14-15(24)11-12-17-16(19(25)13-20(17)26)7-3-1-2-4-10-22(27)28;7-4(5(11)12)2-1-3-10-6(8)9/h1,3,5-6,8-9,11-12,15-17,19-20,24-26H,2,4,7,10,13-14H2,(H,27,28);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/b3-1-,12-11+;/t15-,16-,17-,19+,20-;4-/m10/s1
InChIKeyLFSUTORYTHRSQD-LQUYENLHSA-N
MW598.74 g/mol
LogP-3.46
Rot. Bonds16

About (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 159337566) has the molecular formula C28H43FN4O7S and a molecular weight of 598.74 g/mol. Its IUPAC name is (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID159337566
Molecular FormulaC28H43FN4O7S
Molecular Weight598.74 g/mol
Exact Mass598.28
IUPAC Name(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESNC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-].O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CSc2ccccc2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H29FO5S.C6H14N4O2/c23-18-8-5-6-9-21(18)29-14-15(24)11-12-17-16(19(25)13-20(17)26)7-3-1-2-4-10-22(27)28;7-4(5(11)12)2-1-3-10-6(8)9/h1,3,5-6,8-9,11-12,15-17,19-20,24-26H,2,4,7,10,13-14H2,(H,27,28);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/b3-1-,12-11+;/t15-,16-,17-,19+,20-;4-/m10/s1
InChIKeyLFSUTORYTHRSQD-LQUYENLHSA-N
XLogP-3.46
TPSA234.60 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 5-3.46
H-Bond Donors ≤ 57
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 159337566) is (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-].O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CSc2ccccc2F)[C@H](O)C[C@@H]1O.
What is the InChIKey of (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is LFSUTORYTHRSQD-LQUYENLHSA-N. The full InChI is InChI=1S/C22H29FO5S.C6H14N4O2/c23-18-8-5-6-9-21(18)29-14-15(24)11-12-17-16(19(25)13-20(17)26)7-3-1-2-4-10-22(27)28;7-4(5(11)12)2-1-3-10-6(8)9/h1,3,5-6,8-9,11-12,15-17,19-20,24-26H,2,4,7,10,13-14H2,(H,27,28);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/b3-1-,12-11+;/t15-,16-,17-,19+,20-;4-/m10/s1.
What are the key properties of (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 598.74 g/mol, XLogP of -3.46, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 159337566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).