(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide

C23H31N5O3 — CID 25241666

IUPAC(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ncccc12)C(C)C
InChIInChI=1S/C23H31N5O3/c1-14(2)20(27-21(29)15(3)24-4)23(31)28-13-7-11-19(28)22(30)26-18-10-5-9-17-16(18)8-6-12-25-17/h5-6,8-10,12,14-15,19-20,24H,7,11,13H2,1-4H3,(H,26,30)(H,27,29)/t15-,19-,20-/m0/s1
InChIKeyPUQVAXDZGUENDK-YSSFQJQWSA-N
MW425.53 g/mol
LogP1.91
Rot. Bonds7

About (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide (PubChem CID 25241666) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide
PubChem CID25241666
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ncccc12)C(C)C
InChIInChI=1S/C23H31N5O3/c1-14(2)20(27-21(29)15(3)24-4)23(31)28-13-7-11-19(28)22(30)26-18-10-5-9-17-16(18)8-6-12-25-17/h5-6,8-10,12,14-15,19-20,24H,7,11,13H2,1-4H3,(H,26,30)(H,27,29)/t15-,19-,20-/m0/s1
InChIKeyPUQVAXDZGUENDK-YSSFQJQWSA-N
XLogP1.91
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide (CID 25241666) is (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ncccc12)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide?
The InChIKey is PUQVAXDZGUENDK-YSSFQJQWSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-14(2)20(27-21(29)15(3)24-4)23(31)28-13-7-11-19(28)22(30)26-18-10-5-9-17-16(18)8-6-12-25-17/h5-6,8-10,12,14-15,19-20,24H,7,11,13H2,1-4H3,(H,26,30)(H,27,29)/t15-,19-,20-/m0/s1.
What are the key properties of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 25241666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).