(1S,2S,3S)-2-amino-1-[(2S,5S)-2-(5-iodo-1H-imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methylpentan-1-ol

C14H25IN4O — CID 141387600

IUPAC(1S,2S,3S)-2-amino-1-[(2S,5S)-2-(5-iodo-1H-imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methylpentan-1-ol
SMILESCC[C@H](C)[C@H](N)[C@H](O)N1[C@@H](C)CC[C@H]1c1ncc(I)[nH]1
InChIInChI=1S/C14H25IN4O/c1-4-8(2)12(16)14(20)19-9(3)5-6-10(19)13-17-7-11(15)18-13/h7-10,12,14,20H,4-6,16H2,1-3H3,(H,17,18)/t8-,9-,10-,12-,14-/m0/s1
InChIKeyCFGWGOABMMJFRD-FCBYJXJISA-N
MW392.29 g/mol
LogP2.23
Rot. Bonds5

About (1S,2S,3S)-2-amino-1-[(2S,5S)-2-(5-iodo-1H-imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methylpentan-1-ol

(1S,2S,3S)-2-amino-1-[(2S,5S)-2-(5-iodo-1H-imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methylpentan-1-ol (PubChem CID 141387600) has the molecular formula C14H25IN4O and a molecular weight of 392.29 g/mol. Its IUPAC name is (1S,2S,3S)-2-amino-1-[(2S,5S)-2-(5-iodo-1H-imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methylpentan-1-ol.

Molecular Properties

Compound Name(1S,2S,3S)-2-amino-1-[(2S,5S)-2-(5-iodo-1H-imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methylpentan-1-ol
PubChem CID141387600
Molecular FormulaC14H25IN4O
Molecular Weight392.29 g/mol
Exact Mass392.11
IUPAC Name(1S,2S,3S)-2-amino-1-[(2S,5S)-2-(5-iodo-1H-imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methylpentan-1-ol
SMILESCC[C@H](C)[C@H](N)[C@H](O)N1[C@@H](C)CC[C@H]1c1ncc(I)[nH]1
InChIInChI=1S/C14H25IN4O/c1-4-8(2)12(16)14(20)19-9(3)5-6-10(19)13-17-7-11(15)18-13/h7-10,12,14,20H,4-6,16H2,1-3H3,(H,17,18)/t8-,9-,10-,12-,14-/m0/s1
InChIKeyCFGWGOABMMJFRD-FCBYJXJISA-N
XLogP2.23
TPSA78.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-amino-1-[(2S,5S)-2-(5-iodo-1H-imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methylpentan-1-ol?
The IUPAC name of (1S,2S,3S)-2-amino-1-[(2S,5S)-2-(5-iodo-1H-imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methylpentan-1-ol (CID 141387600) is (1S,2S,3S)-2-amino-1-[(2S,5S)-2-(5-iodo-1H-imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methylpentan-1-ol.
What is the SMILES notation for (1S,2S,3S)-2-amino-1-[(2S,5S)-2-(5-iodo-1H-imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methylpentan-1-ol?
The canonical SMILES for (1S,2S,3S)-2-amino-1-[(2S,5S)-2-(5-iodo-1H-imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methylpentan-1-ol is CC[C@H](C)[C@H](N)[C@H](O)N1[C@@H](C)CC[C@H]1c1ncc(I)[nH]1.
What is the InChIKey of (1S,2S,3S)-2-amino-1-[(2S,5S)-2-(5-iodo-1H-imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methylpentan-1-ol?
The InChIKey is CFGWGOABMMJFRD-FCBYJXJISA-N. The full InChI is InChI=1S/C14H25IN4O/c1-4-8(2)12(16)14(20)19-9(3)5-6-10(19)13-17-7-11(15)18-13/h7-10,12,14,20H,4-6,16H2,1-3H3,(H,17,18)/t8-,9-,10-,12-,14-/m0/s1.
What are the key properties of (1S,2S,3S)-2-amino-1-[(2S,5S)-2-(5-iodo-1H-imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methylpentan-1-ol?
(1S,2S,3S)-2-amino-1-[(2S,5S)-2-(5-iodo-1H-imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methylpentan-1-ol has a molecular weight of 392.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-2-amino-1-[(2S,5S)-2-(5-iodo-1H-imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methylpentan-1-ol is sourced from PubChem (CID 141387600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).