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

C20H38N4O12S2 — CID 71503408

IUPAC(2R)-2-[2-[[(2R)-1-oxo-3-sulfanyl-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-sulfanyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
SMILESO=C(N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@H](CS)NCCN[C@@H](CS)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H38N4O12S2/c25-3-9-13(27)15(29)11(19(33)35-9)23-17(31)7(5-37)21-1-2-22-8(6-38)18(32)24-12-16(30)14(28)10(4-26)36-20(12)34/h7-16,19-22,25-30,33-34,37-38H,1-6H2,(H,23,31)(H,24,32)/t7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,19?,20?/m0/s1
InChIKeyIVVMUDYMEWBCLV-NJKRWXGFSA-N
MW590.67 g/mol
LogP-7.41
Rot. Bonds13

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

(2R)-2-[2-[[(2R)-1-oxo-3-sulfanyl-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-sulfanyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide (PubChem CID 71503408) has the molecular formula C20H38N4O12S2 and a molecular weight of 590.67 g/mol. Its IUPAC name is (2R)-2-[2-[[(2R)-1-oxo-3-sulfanyl-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-sulfanyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[2-[[(2R)-1-oxo-3-sulfanyl-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-sulfanyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
PubChem CID71503408
Molecular FormulaC20H38N4O12S2
Molecular Weight590.67 g/mol
Exact Mass590.19
IUPAC Name(2R)-2-[2-[[(2R)-1-oxo-3-sulfanyl-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-sulfanyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
SMILESO=C(N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@H](CS)NCCN[C@@H](CS)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H38N4O12S2/c25-3-9-13(27)15(29)11(19(33)35-9)23-17(31)7(5-37)21-1-2-22-8(6-38)18(32)24-12-16(30)14(28)10(4-26)36-20(12)34/h7-16,19-22,25-30,33-34,37-38H,1-6H2,(H,23,31)(H,24,32)/t7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,19?,20?/m0/s1
InChIKeyIVVMUDYMEWBCLV-NJKRWXGFSA-N
XLogP-7.41
TPSA262.56 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 5-7.41
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

2-acetamido-3-sulfanyl-N-[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 154007040
(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
2-acetamido-3-sulfanyl-N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 86272195
2-sulfanyl-N-[(2S,3R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123446694
2-sulfanyl-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138986916
(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
7-methyl-2-(methylamino)-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]octanamide
CID 158896539
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
[(2S)-1-oxo-1-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamic acid
CID 71281476

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[(2R)-1-oxo-3-sulfanyl-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-sulfanyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?
The IUPAC name of (2R)-2-[2-[[(2R)-1-oxo-3-sulfanyl-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-sulfanyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide (CID 71503408) is (2R)-2-[2-[[(2R)-1-oxo-3-sulfanyl-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-sulfanyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide.
What is the SMILES notation for (2R)-2-[2-[[(2R)-1-oxo-3-sulfanyl-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-sulfanyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?
The canonical SMILES for (2R)-2-[2-[[(2R)-1-oxo-3-sulfanyl-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-sulfanyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide is O=C(N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@H](CS)NCCN[C@@H](CS)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R)-2-[2-[[(2R)-1-oxo-3-sulfanyl-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-sulfanyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?
The InChIKey is IVVMUDYMEWBCLV-NJKRWXGFSA-N. The full InChI is InChI=1S/C20H38N4O12S2/c25-3-9-13(27)15(29)11(19(33)35-9)23-17(31)7(5-37)21-1-2-22-8(6-38)18(32)24-12-16(30)14(28)10(4-26)36-20(12)34/h7-16,19-22,25-30,33-34,37-38H,1-6H2,(H,23,31)(H,24,32)/t7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,19?,20?/m0/s1.
What are the key properties of (2R)-2-[2-[[(2R)-1-oxo-3-sulfanyl-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-sulfanyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?
(2R)-2-[2-[[(2R)-1-oxo-3-sulfanyl-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-sulfanyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide has a molecular weight of 590.67 g/mol, XLogP of -7.41, 13 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[(2R)-1-oxo-3-sulfanyl-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]amino]ethylamino]-3-sulfanyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide is sourced from PubChem (CID 71503408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).