(2S)-1-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2,3-dihydropyrrole-2-carboxamide

C17H25N3O3 — CID 169432995

IUPAC(2S)-1-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2,3-dihydropyrrole-2-carboxamide
SMILESNC(=O)[C@@H]1CC=CN1C(=O)[C@@H](N)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C17H25N3O3/c18-13(15(22)20-3-1-2-12(20)14(19)21)16-5-10-4-11(6-16)8-17(23,7-10)9-16/h1,3,10-13,23H,2,4-9,18H2,(H2,19,21)/t10-,11+,12-,13+,16?,17?/m0/s1
InChIKeyWRXWPDBOYXVXCQ-RNQDHZLCSA-N
MW319.41 g/mol
LogP0.24
Rot. Bonds3

About (2S)-1-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2,3-dihydropyrrole-2-carboxamide

(2S)-1-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2,3-dihydropyrrole-2-carboxamide (PubChem CID 169432995) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2,3-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2,3-dihydropyrrole-2-carboxamide
PubChem CID169432995
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name(2S)-1-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2,3-dihydropyrrole-2-carboxamide
SMILESNC(=O)[C@@H]1CC=CN1C(=O)[C@@H](N)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C17H25N3O3/c18-13(15(22)20-3-1-2-12(20)14(19)21)16-5-10-4-11(6-16)8-17(23,7-10)9-16/h1,3,10-13,23H,2,4-9,18H2,(H2,19,21)/t10-,11+,12-,13+,16?,17?/m0/s1
InChIKeyWRXWPDBOYXVXCQ-RNQDHZLCSA-N
XLogP0.24
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2,3-dihydropyrrole-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2,3-dihydropyrrole-2-carboxamide (CID 169432995) is (2S)-1-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2,3-dihydropyrrole-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2,3-dihydropyrrole-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2,3-dihydropyrrole-2-carboxamide is NC(=O)[C@@H]1CC=CN1C(=O)[C@@H](N)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of (2S)-1-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2,3-dihydropyrrole-2-carboxamide?
The InChIKey is WRXWPDBOYXVXCQ-RNQDHZLCSA-N. The full InChI is InChI=1S/C17H25N3O3/c18-13(15(22)20-3-1-2-12(20)14(19)21)16-5-10-4-11(6-16)8-17(23,7-10)9-16/h1,3,10-13,23H,2,4-9,18H2,(H2,19,21)/t10-,11+,12-,13+,16?,17?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2,3-dihydropyrrole-2-carboxamide?
(2S)-1-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2,3-dihydropyrrole-2-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2,3-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 169432995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).