(2R,3R)-2,3-diamino-4-[2-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid

C10H26N4O4S6 — CID 121284660

IUPAC(2R,3R)-2,3-diamino-4-[2-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid
SMILESN[C@@H](CSSCCSSC[C@H](N)[C@@H](N)CS(=O)O)[C@@H](N)CS(=O)O
InChIInChI=1S/C10H26N4O4S6/c11-7(9(13)5-23(15)16)3-21-19-1-2-20-22-4-8(12)10(14)6-24(17)18/h7-10H,1-6,11-14H2,(H,15,16)(H,17,18)/t7-,8-,9-,10-/m0/s1
InChIKeySCGDZBQIVDGDRI-XKNYDFJKSA-N
MW458.74 g/mol
LogP-0.50
Rot. Bonds15

About (2R,3R)-2,3-diamino-4-[2-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid

(2R,3R)-2,3-diamino-4-[2-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid (PubChem CID 121284660) has the molecular formula C10H26N4O4S6 and a molecular weight of 458.74 g/mol. Its IUPAC name is (2R,3R)-2,3-diamino-4-[2-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-diamino-4-[2-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid
PubChem CID121284660
Molecular FormulaC10H26N4O4S6
Molecular Weight458.74 g/mol
Exact Mass458.03
IUPAC Name(2R,3R)-2,3-diamino-4-[2-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid
SMILESN[C@@H](CSSCCSSC[C@H](N)[C@@H](N)CS(=O)O)[C@@H](N)CS(=O)O
InChIInChI=1S/C10H26N4O4S6/c11-7(9(13)5-23(15)16)3-21-19-1-2-20-22-4-8(12)10(14)6-24(17)18/h7-10H,1-6,11-14H2,(H,15,16)(H,17,18)/t7-,8-,9-,10-/m0/s1
InChIKeySCGDZBQIVDGDRI-XKNYDFJKSA-N
XLogP-0.50
TPSA178.68 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.74
LogP ≤ 5-0.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-diamino-4-[2-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid?
The IUPAC name of (2R,3R)-2,3-diamino-4-[2-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid (CID 121284660) is (2R,3R)-2,3-diamino-4-[2-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid.
What is the SMILES notation for (2R,3R)-2,3-diamino-4-[2-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid?
The canonical SMILES for (2R,3R)-2,3-diamino-4-[2-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid is N[C@@H](CSSCCSSC[C@H](N)[C@@H](N)CS(=O)O)[C@@H](N)CS(=O)O.
What is the InChIKey of (2R,3R)-2,3-diamino-4-[2-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid?
The InChIKey is SCGDZBQIVDGDRI-XKNYDFJKSA-N. The full InChI is InChI=1S/C10H26N4O4S6/c11-7(9(13)5-23(15)16)3-21-19-1-2-20-22-4-8(12)10(14)6-24(17)18/h7-10H,1-6,11-14H2,(H,15,16)(H,17,18)/t7-,8-,9-,10-/m0/s1.
What are the key properties of (2R,3R)-2,3-diamino-4-[2-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid?
(2R,3R)-2,3-diamino-4-[2-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid has a molecular weight of 458.74 g/mol, XLogP of -0.50, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-diamino-4-[2-[[(2R,3R)-2,3-diamino-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid is sourced from PubChem (CID 121284660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).