(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide

C22H37N7O6 — CID 54404091

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide (PubChem CID 54404091) has the molecular formula C22H37N7O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
• PubChem CID: 54404091
• Molecular Formula: C22H37N7O6
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.28
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
• SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
• InChI: InChI=1S/C22H37N7O6/c1-11(2)6-15(21(34)29-18(12(3)4)19(23)32)27-20(33)16(7-14-8-24-10-25-14)28-22(35)17(9-30)26-13(5)31/h8,10-12,15-18,30H,6-7,9H2,1-5H3,(H2,23,32)(H,24,25)(H,26,31)(H,27,33)(H,28,35)(H,29,34)/t15-,16-,17-,18-/m0/s1
• InChIKey: VPLBPIUKOMLQBU-XSLAGTTESA-N
• XLogP: -1.91
• TPSA: 208.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide (CID 54404091) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?

The InChIKey is VPLBPIUKOMLQBU-XSLAGTTESA-N. The full InChI is InChI=1S/C22H37N7O6/c1-11(2)6-15(21(34)29-18(12(3)4)19(23)32)27-20(33)16(7-14-8-24-10-25-14)28-22(35)17(9-30)26-13(5)31/h8,10-12,15-18,30H,6-7,9H2,1-5H3,(H2,23,32)(H,24,25)(H,26,31)(H,27,33)(H,28,35)(H,29,34)/t15-,16-,17-,18-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide has a molecular weight of 495.58 g/mol, XLogP of -1.91, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 54404091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).