(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-4-methyl-1-(2-naphthalen-2-ylethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C30H44N4O4 — CID 171509755

About (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-4-methyl-1-(2-naphthalen-2-ylethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-4-methyl-1-(2-naphthalen-2-ylethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 171509755) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-4-methyl-1-(2-naphthalen-2-ylethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-4-methyl-1-(2-naphthalen-2-ylethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 171509755
• Molecular Formula: C30H44N4O4
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.34
• IUPAC Name: (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-4-methyl-1-(2-naphthalen-2-ylethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)NCCc1ccc2ccccc2c1
• InChI: InChI=1S/C30H44N4O4/c1-19(2)16-24(31)27(35)30(38)34-15-7-10-26(34)29(37)33-25(17-20(3)4)28(36)32-14-13-21-11-12-22-8-5-6-9-23(22)18-21/h5-6,8-9,11-12,18-20,24-27,35H,7,10,13-17,31H2,1-4H3,(H,32,36)(H,33,37)/t24-,25+,26+,27+/m1/s1
• InChIKey: KBDPHWJRYRHPRJ-WKAQUBQDSA-N
• XLogP: 2.75
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-4-methyl-1-(2-naphthalen-2-ylethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-4-methyl-1-(2-naphthalen-2-ylethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 171509755) is (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-4-methyl-1-(2-naphthalen-2-ylethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-4-methyl-1-(2-naphthalen-2-ylethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-4-methyl-1-(2-naphthalen-2-ylethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)NCCc1ccc2ccccc2c1.

What is the InChIKey of (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-4-methyl-1-(2-naphthalen-2-ylethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is KBDPHWJRYRHPRJ-WKAQUBQDSA-N. The full InChI is InChI=1S/C30H44N4O4/c1-19(2)16-24(31)27(35)30(38)34-15-7-10-26(34)29(37)33-25(17-20(3)4)28(36)32-14-13-21-11-12-22-8-5-6-9-23(22)18-21/h5-6,8-9,11-12,18-20,24-27,35H,7,10,13-17,31H2,1-4H3,(H,32,36)(H,33,37)/t24-,25+,26+,27+/m1/s1.

What are the key properties of (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-4-methyl-1-(2-naphthalen-2-ylethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-4-methyl-1-(2-naphthalen-2-ylethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 524.71 g/mol, XLogP of 2.75, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-4-methyl-1-(2-naphthalen-2-ylethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171509755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).