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

C18H34N4O12S — CID 92973904

IUPAC3-[3-oxo-3-[(2Z)-2-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]propanamide
SMILESO=C(CCSCCC(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H34N4O12S/c23-7-11(27)17(33)15(31)9(25)5-19-21-13(29)1-3-35-4-2-14(30)22-20-6-10(26)16(32)18(34)12(28)8-24/h5-6,9-12,15-18,23-28,31-34H,1-4,7-8H2,(H,21,29)(H,22,30)/b19-5-,20-6-/t9-,10-,11+,12+,15-,16-,17+,18+/m0/s1
InChIKeyKPNFLCACRLPSGI-UXMYPQJHSA-N
MW530.55 g/mol
LogP-6.42
Rot. Bonds18

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

3-[3-oxo-3-[(2Z)-2-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]propanamide (PubChem CID 92973904) has the molecular formula C18H34N4O12S and a molecular weight of 530.55 g/mol. Its IUPAC name is 3-[3-oxo-3-[(2Z)-2-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]propanamide.

Molecular Properties

Compound Name3-[3-oxo-3-[(2Z)-2-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]propanamide
PubChem CID92973904
Molecular FormulaC18H34N4O12S
Molecular Weight530.55 g/mol
Exact Mass530.19
IUPAC Name3-[3-oxo-3-[(2Z)-2-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]propanamide
SMILESO=C(CCSCCC(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H34N4O12S/c23-7-11(27)17(33)15(31)9(25)5-19-21-13(29)1-3-35-4-2-14(30)22-20-6-10(26)16(32)18(34)12(28)8-24/h5-6,9-12,15-18,23-28,31-34H,1-4,7-8H2,(H,21,29)(H,22,30)/b19-5-,20-6-/t9-,10-,11+,12+,15-,16-,17+,18+/m0/s1
InChIKeyKPNFLCACRLPSGI-UXMYPQJHSA-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'}

Analyze 3-[3-oxo-3-[(2Z)-2-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]urea
CID 129449936
trimethyl-[2-oxo-2-[2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]ethyl]azanium chloride
CID 131884104
2-(1-adamantyl)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide
CID 5158678
2-(4-fluoroanilino)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide
CID 3786859
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
4-ethoxy-N-[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]benzamide
CID 20844228
2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide
CID 11330070
(2R,3S,4R,5S,6E)-6-(hexylhydrazinylidene)hexane-1,2,3,4,5-pentol
CID 121006907
(2R,3S,4R,5S,6E)-6-hydrazinylidenehexane-1,2,3,4,5-pentol;platinum;hydrochloride
CID 88689759
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-[(2Z)-2-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]propanamide?
The IUPAC name of 3-[3-oxo-3-[(2Z)-2-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]propanamide (CID 92973904) is 3-[3-oxo-3-[(2Z)-2-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]propanamide.
What is the SMILES notation for 3-[3-oxo-3-[(2Z)-2-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]propanamide?
The canonical SMILES for 3-[3-oxo-3-[(2Z)-2-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]propanamide is O=C(CCSCCC(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-[3-oxo-3-[(2Z)-2-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]propanamide?
The InChIKey is KPNFLCACRLPSGI-UXMYPQJHSA-N. The full InChI is InChI=1S/C18H34N4O12S/c23-7-11(27)17(33)15(31)9(25)5-19-21-13(29)1-3-35-4-2-14(30)22-20-6-10(26)16(32)18(34)12(28)8-24/h5-6,9-12,15-18,23-28,31-34H,1-4,7-8H2,(H,21,29)(H,22,30)/b19-5-,20-6-/t9-,10-,11+,12+,15-,16-,17+,18+/m0/s1.
What are the key properties of 3-[3-oxo-3-[(2Z)-2-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]propanamide?
3-[3-oxo-3-[(2Z)-2-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]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-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]propanamide is sourced from PubChem (CID 92973904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).