(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

C22H42N4O12S2 — CID 59720664

IUPAC(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
SMILESCSC[C@H](NCCN[C@@H](CSC)C(=O)NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H42N4O12S2/c1-39-7-9(19(33)25-13-17(31)15(29)11(5-27)37-21(13)35)23-3-4-24-10(8-40-2)20(34)26-14-18(32)16(30)12(6-28)38-22(14)36/h9-18,21-24,27-32,35-36H,3-8H2,1-2H3,(H,25,33)(H,26,34)/t9-,10-,11+,12+,13?,14?,15+,16+,17+,18+,21?,22?/m0/s1
InChIKeyIZPFSQUHIJZADW-LOCYGCICSA-N
MW618.73 g/mol
LogP-6.54
Rot. Bonds15

About (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

(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 (PubChem CID 59720664) has the molecular formula C22H42N4O12S2 and a molecular weight of 618.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59720664
Molecular FormulaC22H42N4O12S2
Molecular Weight618.73 g/mol
Exact Mass618.22
IUPAC Name(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
SMILESCSC[C@H](NCCN[C@@H](CSC)C(=O)NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H42N4O12S2/c1-39-7-9(19(33)25-13-17(31)15(29)11(5-27)37-21(13)35)23-3-4-24-10(8-40-2)20(34)26-14-18(32)16(30)12(6-28)38-22(14)36/h9-18,21-24,27-32,35-36H,3-8H2,1-2H3,(H,25,33)(H,26,34)/t9-,10-,11+,12+,13?,14?,15+,16+,17+,18+,21?,22?/m0/s1
InChIKeyIZPFSQUHIJZADW-LOCYGCICSA-N
XLogP-6.54
TPSA262.56 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 5-6.54
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSC[C@H](NCCN[C@@H](CSC)C(=O)NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is IZPFSQUHIJZADW-LOCYGCICSA-N. The full InChI is InChI=1S/C22H42N4O12S2/c1-39-7-9(19(33)25-13-17(31)15(29)11(5-27)37-21(13)35)23-3-4-24-10(8-40-2)20(34)26-14-18(32)16(30)12(6-28)38-22(14)36/h9-18,21-24,27-32,35-36H,3-8H2,1-2H3,(H,25,33)(H,26,34)/t9-,10-,11+,12+,13?,14?,15+,16+,17+,18+,21?,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 618.73 g/mol, XLogP of -6.54, 15 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59720664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).