(2R)-3-[(2-nitrophenyl)disulfanyl]-2-[2-[[(2R)-3-[(2-nitrophenyl)disulfanyl]-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide

C32H44N6O16S4 — CID 59720661

IUPAC(2R)-3-[(2-nitrophenyl)disulfanyl]-2-[2-[[(2R)-3-[(2-nitrophenyl)disulfanyl]-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
SMILESO=C(NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@H](CSSc1ccccc1[N+](=O)[O-])NCCN[C@@H](CSSc1ccccc1[N+](=O)[O-])C(=O)NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H44N6O16S4/c39-11-19-25(41)27(43)23(31(47)53-19)35-29(45)15(13-55-57-21-7-3-1-5-17(21)37(49)50)33-9-10-34-16(14-56-58-22-8-4-2-6-18(22)38(51)52)30(46)36-24-28(44)26(42)20(12-40)54-32(24)48/h1-8,15-16,19-20,23-28,31-34,39-44,47-48H,9-14H2,(H,35,45)(H,36,46)/t15-,16-,19+,20+,23?,24?,25+,26+,27+,28+,31?,32?/m0/s1
InChIKeyVNZVAEOJSKJXIK-RRGWBFJESA-N
MW897.00 g/mol
LogP-2.57
Rot. Bonds21

About (2R)-3-[(2-nitrophenyl)disulfanyl]-2-[2-[[(2R)-3-[(2-nitrophenyl)disulfanyl]-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide

(2R)-3-[(2-nitrophenyl)disulfanyl]-2-[2-[[(2R)-3-[(2-nitrophenyl)disulfanyl]-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide (PubChem CID 59720661) has the molecular formula C32H44N6O16S4 and a molecular weight of 897.00 g/mol. Its IUPAC name is (2R)-3-[(2-nitrophenyl)disulfanyl]-2-[2-[[(2R)-3-[(2-nitrophenyl)disulfanyl]-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide.

Molecular Properties

Compound Name(2R)-3-[(2-nitrophenyl)disulfanyl]-2-[2-[[(2R)-3-[(2-nitrophenyl)disulfanyl]-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
PubChem CID59720661
Molecular FormulaC32H44N6O16S4
Molecular Weight897.00 g/mol
Exact Mass896.17
IUPAC Name(2R)-3-[(2-nitrophenyl)disulfanyl]-2-[2-[[(2R)-3-[(2-nitrophenyl)disulfanyl]-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
SMILESO=C(NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@H](CSSc1ccccc1[N+](=O)[O-])NCCN[C@@H](CSSc1ccccc1[N+](=O)[O-])C(=O)NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H44N6O16S4/c39-11-19-25(41)27(43)23(31(47)53-19)35-29(45)15(13-55-57-21-7-3-1-5-17(21)37(49)50)33-9-10-34-16(14-56-58-22-8-4-2-6-18(22)38(51)52)30(46)36-24-28(44)26(42)20(12-40)54-32(24)48/h1-8,15-16,19-20,23-28,31-34,39-44,47-48H,9-14H2,(H,35,45)(H,36,46)/t15-,16-,19+,20+,23?,24?,25+,26+,27+,28+,31?,32?/m0/s1
InChIKeyVNZVAEOJSKJXIK-RRGWBFJESA-N
XLogP-2.57
TPSA348.84 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.00
LogP ≤ 5-2.57
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-3-[(2-nitrophenyl)disulfanyl]-2-[2-[[(2R)-3-[(2-nitrophenyl)disulfanyl]-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide with MolForge

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Related Compounds

(2R)-2-[2-[[(2R)-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-tritylsulfanylpropan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-tritylsulfanylpropanamide
CID 89269079
(2R)-3-methylsulfanyl-2-[2-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 59720664
4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 3678684
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol
CID 100936426
S-[2-[2-[[(2R)-3-acetylsulfanyl-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-oxo-3-[[(2R,3S,4R)-2,3,5-trihydroxy-4-(1-hydroxyethoxy)pentyl]amino]propyl] ethanethioate
CID 89275067
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol
CID 164771376
6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol
CID 59950268
3-bromo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 162533961
3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 162533973
(2R)-2-acetamido-3-nitrososulfanyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 156615456
6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol
CID 175688916
(2R)-2-acetamido-N-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(6-hydroxynaphthalen-2-yl)disulfanyl]propanamide
CID 46885521

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2-nitrophenyl)disulfanyl]-2-[2-[[(2R)-3-[(2-nitrophenyl)disulfanyl]-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?
The IUPAC name of (2R)-3-[(2-nitrophenyl)disulfanyl]-2-[2-[[(2R)-3-[(2-nitrophenyl)disulfanyl]-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide (CID 59720661) is (2R)-3-[(2-nitrophenyl)disulfanyl]-2-[2-[[(2R)-3-[(2-nitrophenyl)disulfanyl]-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide.
What is the SMILES notation for (2R)-3-[(2-nitrophenyl)disulfanyl]-2-[2-[[(2R)-3-[(2-nitrophenyl)disulfanyl]-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?
The canonical SMILES for (2R)-3-[(2-nitrophenyl)disulfanyl]-2-[2-[[(2R)-3-[(2-nitrophenyl)disulfanyl]-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide is O=C(NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@H](CSSc1ccccc1[N+](=O)[O-])NCCN[C@@H](CSSc1ccccc1[N+](=O)[O-])C(=O)NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R)-3-[(2-nitrophenyl)disulfanyl]-2-[2-[[(2R)-3-[(2-nitrophenyl)disulfanyl]-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?
The InChIKey is VNZVAEOJSKJXIK-RRGWBFJESA-N. The full InChI is InChI=1S/C32H44N6O16S4/c39-11-19-25(41)27(43)23(31(47)53-19)35-29(45)15(13-55-57-21-7-3-1-5-17(21)37(49)50)33-9-10-34-16(14-56-58-22-8-4-2-6-18(22)38(51)52)30(46)36-24-28(44)26(42)20(12-40)54-32(24)48/h1-8,15-16,19-20,23-28,31-34,39-44,47-48H,9-14H2,(H,35,45)(H,36,46)/t15-,16-,19+,20+,23?,24?,25+,26+,27+,28+,31?,32?/m0/s1.
What are the key properties of (2R)-3-[(2-nitrophenyl)disulfanyl]-2-[2-[[(2R)-3-[(2-nitrophenyl)disulfanyl]-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?
(2R)-3-[(2-nitrophenyl)disulfanyl]-2-[2-[[(2R)-3-[(2-nitrophenyl)disulfanyl]-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide has a molecular weight of 897.00 g/mol, XLogP of -2.57, 21 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2-nitrophenyl)disulfanyl]-2-[2-[[(2R)-3-[(2-nitrophenyl)disulfanyl]-1-oxo-1-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide is sourced from PubChem (CID 59720661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).