(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methoxycarbonyl-6-(pyridin-2-ylamino)hexanoic acid

C25H37N7O10 — CID 22788887

About (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methoxycarbonyl-6-(pyridin-2-ylamino)hexanoic acid

(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methoxycarbonyl-6-(pyridin-2-ylamino)hexanoic acid (PubChem CID 22788887) has the molecular formula C25H37N7O10 and a molecular weight of 595.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methoxycarbonyl-6-(pyridin-2-ylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methoxycarbonyl-6-(pyridin-2-ylamino)hexanoic acid
• PubChem CID: 22788887
• Molecular Formula: C25H37N7O10
• Molecular Weight: 595.61 g/mol
• Exact Mass: 595.26
• IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methoxycarbonyl-6-(pyridin-2-ylamino)hexanoic acid
• SMILES: COC(=O)C(CCNc1ccccn1)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C25H37N7O10/c1-42-25(41)14(9-11-29-19-4-2-3-10-28-19)12-17(24(39)40)32-23(38)16(6-7-18(27)33)31-20(34)13-30-22(37)15(26)5-8-21(35)36/h2-4,10,14-17H,5-9,11-13,26H2,1H3,(H2,27,33)(H,28,29)(H,30,37)(H,31,34)(H,32,38)(H,35,36)(H,39,40)/t14?,15-,16-,17-/m0/s1
• InChIKey: JJKPZQBDWJDVCG-OZCCTXIFSA-N
• XLogP: -2.31
• TPSA: 282.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.61
LogP ≤ 5	-2.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methoxycarbonyl-6-(pyridin-2-ylamino)hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methoxycarbonyl-6-(pyridin-2-ylamino)hexanoic acid (CID 22788887) is (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methoxycarbonyl-6-(pyridin-2-ylamino)hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methoxycarbonyl-6-(pyridin-2-ylamino)hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methoxycarbonyl-6-(pyridin-2-ylamino)hexanoic acid is COC(=O)C(CCNc1ccccn1)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methoxycarbonyl-6-(pyridin-2-ylamino)hexanoic acid?

The InChIKey is JJKPZQBDWJDVCG-OZCCTXIFSA-N. The full InChI is InChI=1S/C25H37N7O10/c1-42-25(41)14(9-11-29-19-4-2-3-10-28-19)12-17(24(39)40)32-23(38)16(6-7-18(27)33)31-20(34)13-30-22(37)15(26)5-8-21(35)36/h2-4,10,14-17H,5-9,11-13,26H2,1H3,(H2,27,33)(H,28,29)(H,30,37)(H,31,34)(H,32,38)(H,35,36)(H,39,40)/t14?,15-,16-,17-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methoxycarbonyl-6-(pyridin-2-ylamino)hexanoic acid?

(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methoxycarbonyl-6-(pyridin-2-ylamino)hexanoic acid has a molecular weight of 595.61 g/mol, XLogP of -2.31, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methoxycarbonyl-6-(pyridin-2-ylamino)hexanoic acid is sourced from PubChem (CID 22788887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).