(2S)-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidin-1-ium-2-carbonyl]amino]propyl]oxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate

C25H44N5O8S+ — CID 146036908

IUPAC(2S)-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidin-1-ium-2-carbonyl]amino]propyl]oxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
SMILESCCC[C@H]1C[NH2+][C@H](C(=O)N[C@@H]([C@H]2O[C@H](Sc3ncc(C[C@@H](C(=O)[O-])[N+](C)(C)C)[nH]3)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)C1
InChIInChI=1S/C25H43N5O8S/c1-6-7-13-8-15(26-10-13)22(35)29-17(12(2)31)21-19(33)18(32)20(34)24(38-21)39-25-27-11-14(28-25)9-16(23(36)37)30(3,4)5/h11-13,15-21,24,26,31-34H,6-10H2,1-5H3,(H2-,27,28,29,35,36,37)/p+1/t12-,13-,15+,16+,17-,18+,19-,20-,21-,24-/m1/s1
InChIKeyDKFFQALPITZFKX-UKKAYZACSA-O
MW574.72 g/mol
LogP-3.71
Rot. Bonds12

About (2S)-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidin-1-ium-2-carbonyl]amino]propyl]oxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate

(2S)-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidin-1-ium-2-carbonyl]amino]propyl]oxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate (PubChem CID 146036908) has the molecular formula C25H44N5O8S+ and a molecular weight of 574.72 g/mol. Its IUPAC name is (2S)-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidin-1-ium-2-carbonyl]amino]propyl]oxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate.

Molecular Properties

Compound Name(2S)-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidin-1-ium-2-carbonyl]amino]propyl]oxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
PubChem CID146036908
Molecular FormulaC25H44N5O8S+
Molecular Weight574.72 g/mol
Exact Mass574.29
IUPAC Name(2S)-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidin-1-ium-2-carbonyl]amino]propyl]oxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
SMILESCCC[C@H]1C[NH2+][C@H](C(=O)N[C@@H]([C@H]2O[C@H](Sc3ncc(C[C@@H](C(=O)[O-])[N+](C)(C)C)[nH]3)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)C1
InChIInChI=1S/C25H43N5O8S/c1-6-7-13-8-15(26-10-13)22(35)29-17(12(2)31)21-19(33)18(32)20(34)24(38-21)39-25-27-11-14(28-25)9-16(23(36)37)30(3,4)5/h11-13,15-21,24,26,31-34H,6-10H2,1-5H3,(H2-,27,28,29,35,36,37)/p+1/t12-,13-,15+,16+,17-,18+,19-,20-,21-,24-/m1/s1
InChIKeyDKFFQALPITZFKX-UKKAYZACSA-O
XLogP-3.71
TPSA204.67 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 5-3.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2S)-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidin-1-ium-2-carbonyl]amino]propyl]oxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidin-1-ium-2-carbonyl]amino]propyl]oxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate?
The IUPAC name of (2S)-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidin-1-ium-2-carbonyl]amino]propyl]oxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate (CID 146036908) is (2S)-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidin-1-ium-2-carbonyl]amino]propyl]oxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate.
What is the SMILES notation for (2S)-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidin-1-ium-2-carbonyl]amino]propyl]oxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate?
The canonical SMILES for (2S)-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidin-1-ium-2-carbonyl]amino]propyl]oxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate is CCC[C@H]1C[NH2+][C@H](C(=O)N[C@@H]([C@H]2O[C@H](Sc3ncc(C[C@@H](C(=O)[O-])[N+](C)(C)C)[nH]3)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)C1.
What is the InChIKey of (2S)-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidin-1-ium-2-carbonyl]amino]propyl]oxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate?
The InChIKey is DKFFQALPITZFKX-UKKAYZACSA-O. The full InChI is InChI=1S/C25H43N5O8S/c1-6-7-13-8-15(26-10-13)22(35)29-17(12(2)31)21-19(33)18(32)20(34)24(38-21)39-25-27-11-14(28-25)9-16(23(36)37)30(3,4)5/h11-13,15-21,24,26,31-34H,6-10H2,1-5H3,(H2-,27,28,29,35,36,37)/p+1/t12-,13-,15+,16+,17-,18+,19-,20-,21-,24-/m1/s1.
What are the key properties of (2S)-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidin-1-ium-2-carbonyl]amino]propyl]oxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate?
(2S)-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidin-1-ium-2-carbonyl]amino]propyl]oxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate has a molecular weight of 574.72 g/mol, XLogP of -3.71, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidin-1-ium-2-carbonyl]amino]propyl]oxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate is sourced from PubChem (CID 146036908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).