(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-[2-(1H-indol-6-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C28H43N5O4 — CID 171509796

About (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-[2-(1H-indol-6-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-[2-(1H-indol-6-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 171509796) has the molecular formula C28H43N5O4 and a molecular weight of 513.68 g/mol. Its IUPAC name is (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-[2-(1H-indol-6-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-[2-(1H-indol-6-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 171509796
• Molecular Formula: C28H43N5O4
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.33
• IUPAC Name: (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-[2-(1H-indol-6-yl)ethylamino]-4-methyl-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)NCCc1ccc2cc[nH]c2c1
• InChI: InChI=1S/C28H43N5O4/c1-17(2)14-21(29)25(34)28(37)33-13-5-6-24(33)27(36)32-23(15-18(3)4)26(35)31-11-9-19-7-8-20-10-12-30-22(20)16-19/h7-8,10,12,16-18,21,23-25,30,34H,5-6,9,11,13-15,29H2,1-4H3,(H,31,35)(H,32,36)/t21-,23+,24+,25+/m1/s1
• InChIKey: WWJTVKGKEVVYDH-VZVHPENPSA-N
• XLogP: 2.08
• TPSA: 140.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
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)-1-[2-(1H-indol-6-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-[2-(1H-indol-6-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 171509796) is (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-[2-(1H-indol-6-yl)ethylamino]-4-methyl-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)-1-[2-(1H-indol-6-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-[2-(1H-indol-6-yl)ethylamino]-4-methyl-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)NCCc1ccc2cc[nH]c2c1.

What is the InChIKey of (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-[2-(1H-indol-6-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is WWJTVKGKEVVYDH-VZVHPENPSA-N. The full InChI is InChI=1S/C28H43N5O4/c1-17(2)14-21(29)25(34)28(37)33-13-5-6-24(33)27(36)32-23(15-18(3)4)26(35)31-11-9-19-7-8-20-10-12-30-22(20)16-19/h7-8,10,12,16-18,21,23-25,30,34H,5-6,9,11,13-15,29H2,1-4H3,(H,31,35)(H,32,36)/t21-,23+,24+,25+/m1/s1.

What are the key properties of (2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-[2-(1H-indol-6-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-[2-(1H-indol-6-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 513.68 g/mol, XLogP of 2.08, 12 rotatable bonds, 5 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)-1-[2-(1H-indol-6-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171509796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).