3-[3-oxo-3-[(2Z)-2-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]amino]propanamide

C18H34N4O12S — CID 92973905

IUPAC3-[3-oxo-3-[(2Z)-2-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]amino]propanamide
SMILESO=C(CCSCCC(=O)N/N=C(/CO)[C@H](O)[C@H](O)[C@H](O)CO)N/N=C(/CO)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H34N4O12S/c23-5-9(15(31)17(33)11(27)7-25)19-21-13(29)1-3-35-4-2-14(30)22-20-10(6-24)16(32)18(34)12(28)8-26/h11-12,15-18,23-28,31-34H,1-8H2,(H,21,29)(H,22,30)/b19-9-,20-10-/t11-,12-,15+,16+,17-,18-/m1/s1
InChIKeyIEBKOKPLJYNLPO-MPEARWPPSA-N
MW530.55 g/mol
LogP-6.42
Rot. Bonds18

About 3-[3-oxo-3-[(2Z)-2-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]amino]propanamide

3-[3-oxo-3-[(2Z)-2-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]amino]propanamide (PubChem CID 92973905) has the molecular formula C18H34N4O12S and a molecular weight of 530.55 g/mol. Its IUPAC name is 3-[3-oxo-3-[(2Z)-2-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]amino]propanamide.

Molecular Properties

Compound Name3-[3-oxo-3-[(2Z)-2-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]amino]propanamide
PubChem CID92973905
Molecular FormulaC18H34N4O12S
Molecular Weight530.55 g/mol
Exact Mass530.19
IUPAC Name3-[3-oxo-3-[(2Z)-2-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]amino]propanamide
SMILESO=C(CCSCCC(=O)N/N=C(/CO)[C@H](O)[C@H](O)[C@H](O)CO)N/N=C(/CO)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H34N4O12S/c23-5-9(15(31)17(33)11(27)7-25)19-21-13(29)1-3-35-4-2-14(30)22-20-10(6-24)16(32)18(34)12(28)8-26/h11-12,15-18,23-28,31-34H,1-8H2,(H,21,29)(H,22,30)/b19-9-,20-10-/t11-,12-,15+,16+,17-,18-/m1/s1
InChIKeyIEBKOKPLJYNLPO-MPEARWPPSA-N
XLogP-6.42
TPSA285.22 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 5-6.42
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 3-[3-oxo-3-[(2Z)-2-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]amino]propanamide?
The IUPAC name of 3-[3-oxo-3-[(2Z)-2-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]amino]propanamide (CID 92973905) is 3-[3-oxo-3-[(2Z)-2-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]amino]propanamide.
What is the SMILES notation for 3-[3-oxo-3-[(2Z)-2-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]amino]propanamide?
The canonical SMILES for 3-[3-oxo-3-[(2Z)-2-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]amino]propanamide is O=C(CCSCCC(=O)N/N=C(/CO)[C@H](O)[C@H](O)[C@H](O)CO)N/N=C(/CO)[C@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-[3-oxo-3-[(2Z)-2-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]amino]propanamide?
The InChIKey is IEBKOKPLJYNLPO-MPEARWPPSA-N. The full InChI is InChI=1S/C18H34N4O12S/c23-5-9(15(31)17(33)11(27)7-25)19-21-13(29)1-3-35-4-2-14(30)22-20-10(6-24)16(32)18(34)12(28)8-26/h11-12,15-18,23-28,31-34H,1-8H2,(H,21,29)(H,22,30)/b19-9-,20-10-/t11-,12-,15+,16+,17-,18-/m1/s1.
What are the key properties of 3-[3-oxo-3-[(2Z)-2-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]amino]propanamide?
3-[3-oxo-3-[(2Z)-2-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]amino]propanamide has a molecular weight of 530.55 g/mol, XLogP of -6.42, 18 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-[(2Z)-2-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-ylidene]amino]propanamide is sourced from PubChem (CID 92973905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).