(2S)-2-amino-1-[(2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C19H24FN3O3 — CID 58525442

IUPAC(2S)-2-amino-1-[(2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1C(=O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C19H24FN3O3/c1-19(2,3)17(21)18(26)23-9-11(24)7-15(23)16(25)13-8-22-14-6-10(20)4-5-12(13)14/h4-6,8,11,15,17,22,24H,7,9,21H2,1-3H3/t11-,15-,17+/m0/s1
InChIKeyTVEGPUBCQMXLDD-XNJJOIOASA-N
MW361.42 g/mol
LogP1.82
Rot. Bonds3

About (2S)-2-amino-1-[(2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one

(2S)-2-amino-1-[(2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 58525442) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID58525442
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Name(2S)-2-amino-1-[(2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1C(=O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C19H24FN3O3/c1-19(2,3)17(21)18(26)23-9-11(24)7-15(23)16(25)13-8-22-14-6-10(20)4-5-12(13)14/h4-6,8,11,15,17,22,24H,7,9,21H2,1-3H3/t11-,15-,17+/m0/s1
InChIKeyTVEGPUBCQMXLDD-XNJJOIOASA-N
XLogP1.82
TPSA99.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 58525442) is (2S)-2-amino-1-[(2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1C(=O)c1c[nH]c2cc(F)ccc12.
What is the InChIKey of (2S)-2-amino-1-[(2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is TVEGPUBCQMXLDD-XNJJOIOASA-N. The full InChI is InChI=1S/C19H24FN3O3/c1-19(2,3)17(21)18(26)23-9-11(24)7-15(23)16(25)13-8-22-14-6-10(20)4-5-12(13)14/h4-6,8,11,15,17,22,24H,7,9,21H2,1-3H3/t11-,15-,17+/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-[(2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 361.42 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S,4S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 58525442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).