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

C24H32N4O3 — CID 25199554

IUPAC(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-1-ylpyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12)C(C)C
InChIInChI=1S/C24H32N4O3/c1-15(2)21(27-22(29)16(3)25-4)24(31)28-14-8-13-20(28)23(30)26-19-12-7-10-17-9-5-6-11-18(17)19/h5-7,9-12,15-16,20-21,25H,8,13-14H2,1-4H3,(H,26,30)(H,27,29)/t16-,20-,21-/m0/s1
InChIKeyFLKHNUHOOQHJNR-NDXORKPFSA-N
MW424.55 g/mol
LogP2.52
Rot. Bonds7

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

(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-1-ylpyrrolidine-2-carboxamide (PubChem CID 25199554) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-1-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-1-ylpyrrolidine-2-carboxamide
PubChem CID25199554
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-1-ylpyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12)C(C)C
InChIInChI=1S/C24H32N4O3/c1-15(2)21(27-22(29)16(3)25-4)24(31)28-14-8-13-20(28)23(30)26-19-12-7-10-17-9-5-6-11-18(17)19/h5-7,9-12,15-16,20-21,25H,8,13-14H2,1-4H3,(H,26,30)(H,27,29)/t16-,20-,21-/m0/s1
InChIKeyFLKHNUHOOQHJNR-NDXORKPFSA-N
XLogP2.52
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-naphthalen-1-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-1-ylpyrrolidine-2-carboxamide (CID 25199554) is (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-1-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-1-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-1-ylpyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-1-ylpyrrolidine-2-carboxamide?
The InChIKey is FLKHNUHOOQHJNR-NDXORKPFSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-15(2)21(27-22(29)16(3)25-4)24(31)28-14-8-13-20(28)23(30)26-19-12-7-10-17-9-5-6-11-18(17)19/h5-7,9-12,15-16,20-21,25H,8,13-14H2,1-4H3,(H,26,30)(H,27,29)/t16-,20-,21-/m0/s1.
What are the key properties of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-1-ylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-1-ylpyrrolidine-2-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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-naphthalen-1-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 25199554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).