[1-hydroxy-4-[4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]butanoylamino]-1-phosphonobutyl]phosphonic acid;oxygen(2-);rhenium

C14H31N3O10P2ReS2-2 — CID 11983266

IUPAC[1-hydroxy-4-[4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]butanoylamino]-1-phosphonobutyl]phosphonic acid;oxygen(2-);rhenium
SMILESO=C(CCCN(CCS)CC(=O)NCCS)NCCCC(O)(P(=O)(O)O)P(=O)(O)O.[O-2].[Re]
InChIInChI=1S/C14H31N3O9P2S2.O.Re/c18-12(3-1-7-17(8-10-30)11-13(19)16-6-9-29)15-5-2-4-14(20,27(21,22)23)28(24,25)26;;/h20,29-30H,1-11H2,(H,15,18)(H,16,19)(H2,21,22,23)(H2,24,25,26);;/q;-2;
InChIKeyWSZUUIHVZDXFNN-UHFFFAOYSA-N
MW713.70 g/mol
LogP-1.18
Rot. Bonds16

About [1-hydroxy-4-[4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]butanoylamino]-1-phosphonobutyl]phosphonic acid;oxygen(2-);rhenium

[1-hydroxy-4-[4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]butanoylamino]-1-phosphonobutyl]phosphonic acid;oxygen(2-);rhenium (PubChem CID 11983266) has the molecular formula C14H31N3O10P2ReS2-2 and a molecular weight of 713.70 g/mol. Its IUPAC name is [1-hydroxy-4-[4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]butanoylamino]-1-phosphonobutyl]phosphonic acid;oxygen(2-);rhenium.

Molecular Properties

Compound Name[1-hydroxy-4-[4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]butanoylamino]-1-phosphonobutyl]phosphonic acid;oxygen(2-);rhenium
PubChem CID11983266
Molecular FormulaC14H31N3O10P2ReS2-2
Molecular Weight713.70 g/mol
Exact Mass714.05
IUPAC Name[1-hydroxy-4-[4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]butanoylamino]-1-phosphonobutyl]phosphonic acid;oxygen(2-);rhenium
SMILESO=C(CCCN(CCS)CC(=O)NCCS)NCCCC(O)(P(=O)(O)O)P(=O)(O)O.[O-2].[Re]
InChIInChI=1S/C14H31N3O9P2S2.O.Re/c18-12(3-1-7-17(8-10-30)11-13(19)16-6-9-29)15-5-2-4-14(20,27(21,22)23)28(24,25)26;;/h20,29-30H,1-11H2,(H,15,18)(H,16,19)(H2,21,22,23)(H2,24,25,26);;/q;-2;
InChIKeyWSZUUIHVZDXFNN-UHFFFAOYSA-N
XLogP-1.18
TPSA225.23 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.70
LogP ≤ 5-1.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [1-hydroxy-4-[4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]butanoylamino]-1-phosphonobutyl]phosphonic acid;oxygen(2-);rhenium 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

[4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 53248987
2-[3-(diethylamino)propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide
CID 10047882
2-[hexyl(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide
CID 100944879
[4-[(2-hydrazinylacetyl)amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 24768570
3-[butyl(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)propanamide
CID 58811044
2-[bis[2-[carboxymethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]amino]acetic acid
CID 5289611
2-[carboxymethyl-(4-hydroxy-4,4-diphosphonobutyl)amino]acetic acid
CID 102495456
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]amino]acetic acid
CID 146388911
2-[2-oxopropyl(2-sulfanylethyl)amino]-N-propylacetamide
CID 20768518
(2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid
CID 161066265
4-(dimethylamino)-N-(3-sulfanylpropyl)butanamide
CID 23187599
[4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 19388860

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-4-[4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]butanoylamino]-1-phosphonobutyl]phosphonic acid;oxygen(2-);rhenium?
The IUPAC name of [1-hydroxy-4-[4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]butanoylamino]-1-phosphonobutyl]phosphonic acid;oxygen(2-);rhenium (CID 11983266) is [1-hydroxy-4-[4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]butanoylamino]-1-phosphonobutyl]phosphonic acid;oxygen(2-);rhenium.
What is the SMILES notation for [1-hydroxy-4-[4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]butanoylamino]-1-phosphonobutyl]phosphonic acid;oxygen(2-);rhenium?
The canonical SMILES for [1-hydroxy-4-[4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]butanoylamino]-1-phosphonobutyl]phosphonic acid;oxygen(2-);rhenium is O=C(CCCN(CCS)CC(=O)NCCS)NCCCC(O)(P(=O)(O)O)P(=O)(O)O.[O-2].[Re].
What is the InChIKey of [1-hydroxy-4-[4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]butanoylamino]-1-phosphonobutyl]phosphonic acid;oxygen(2-);rhenium?
The InChIKey is WSZUUIHVZDXFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O9P2S2.O.Re/c18-12(3-1-7-17(8-10-30)11-13(19)16-6-9-29)15-5-2-4-14(20,27(21,22)23)28(24,25)26;;/h20,29-30H,1-11H2,(H,15,18)(H,16,19)(H2,21,22,23)(H2,24,25,26);;/q;-2;.
What are the key properties of [1-hydroxy-4-[4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]butanoylamino]-1-phosphonobutyl]phosphonic acid;oxygen(2-);rhenium?
[1-hydroxy-4-[4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]butanoylamino]-1-phosphonobutyl]phosphonic acid;oxygen(2-);rhenium has a molecular weight of 713.70 g/mol, XLogP of -1.18, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-4-[4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]butanoylamino]-1-phosphonobutyl]phosphonic acid;oxygen(2-);rhenium is sourced from PubChem (CID 11983266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).