(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-fluoro-3-hydroxy-2-pyridinyl)pyrrolidine-2-carboxamide

C22H32FN5O4 — CID 44815958

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-fluoro-3-hydroxy-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ncc(F)cc1O)C1CCCCC1
InChIInChI=1S/C22H32FN5O4/c1-13(24-2)20(30)26-18(14-7-4-3-5-8-14)22(32)28-10-6-9-16(28)21(31)27-19-17(29)11-15(23)12-25-19/h11-14,16,18,24,29H,3-10H2,1-2H3,(H,26,30)(H,25,27,31)/t13-,16-,18-/m0/s1
InChIKeyLIPVGZGXAYBLKD-OWQGQXMQSA-N
MW449.53 g/mol
LogP1.53
Rot. Bonds7

About (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-fluoro-3-hydroxy-2-pyridinyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-fluoro-3-hydroxy-2-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 44815958) has the molecular formula C22H32FN5O4 and a molecular weight of 449.53 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-fluoro-3-hydroxy-2-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-fluoro-3-hydroxy-2-pyridinyl)pyrrolidine-2-carboxamide
PubChem CID44815958
Molecular FormulaC22H32FN5O4
Molecular Weight449.53 g/mol
Exact Mass449.24
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-fluoro-3-hydroxy-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ncc(F)cc1O)C1CCCCC1
InChIInChI=1S/C22H32FN5O4/c1-13(24-2)20(30)26-18(14-7-4-3-5-8-14)22(32)28-10-6-9-16(28)21(31)27-19-17(29)11-15(23)12-25-19/h11-14,16,18,24,29H,3-10H2,1-2H3,(H,26,30)(H,25,27,31)/t13-,16-,18-/m0/s1
InChIKeyLIPVGZGXAYBLKD-OWQGQXMQSA-N
XLogP1.53
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-fluoro-3-hydroxy-2-pyridinyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-fluoro-3-hydroxy-2-pyridinyl)pyrrolidine-2-carboxamide (CID 44815958) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-fluoro-3-hydroxy-2-pyridinyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-fluoro-3-hydroxy-2-pyridinyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-fluoro-3-hydroxy-2-pyridinyl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ncc(F)cc1O)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-fluoro-3-hydroxy-2-pyridinyl)pyrrolidine-2-carboxamide?
The InChIKey is LIPVGZGXAYBLKD-OWQGQXMQSA-N. The full InChI is InChI=1S/C22H32FN5O4/c1-13(24-2)20(30)26-18(14-7-4-3-5-8-14)22(32)28-10-6-9-16(28)21(31)27-19-17(29)11-15(23)12-25-19/h11-14,16,18,24,29H,3-10H2,1-2H3,(H,26,30)(H,25,27,31)/t13-,16-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-fluoro-3-hydroxy-2-pyridinyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-fluoro-3-hydroxy-2-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 1.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-fluoro-3-hydroxy-2-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 44815958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).