tert-butyl 2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetate

C22H37N7O6 — CID 51443399

About tert-butyl 2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetate

tert-butyl 2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetate (PubChem CID 51443399) has the molecular formula C22H37N7O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is tert-butyl 2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetate
• PubChem CID: 51443399
• Molecular Formula: C22H37N7O6
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.28
• IUPAC Name: tert-butyl 2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetate
• SMILES: CC(C)C[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)NCC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H37N7O6/c1-12(2)6-15(20(33)26-10-18(31)35-22(3,4)5)29-21(34)16(8-17(24)30)28-19(32)14(23)7-13-9-25-11-27-13/h9,11-12,14-16H,6-8,10,23H2,1-5H3,(H2,24,30)(H,25,27)(H,26,33)(H,28,32)(H,29,34)/t14-,15-,16+/m1/s1
• InChIKey: LFJOXOGCQDNJIX-OAGGEKHMSA-N
• XLogP: -1.37
• TPSA: 211.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetate (CID 51443399) is tert-butyl 2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetate is CC(C)C[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)NCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetate?

The InChIKey is LFJOXOGCQDNJIX-OAGGEKHMSA-N. The full InChI is InChI=1S/C22H37N7O6/c1-12(2)6-15(20(33)26-10-18(31)35-22(3,4)5)29-21(34)16(8-17(24)30)28-19(32)14(23)7-13-9-25-11-27-13/h9,11-12,14-16H,6-8,10,23H2,1-5H3,(H2,24,30)(H,25,27)(H,26,33)(H,28,32)(H,29,34)/t14-,15-,16+/m1/s1.

What are the key properties of tert-butyl 2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetate?

tert-butyl 2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetate has a molecular weight of 495.58 g/mol, XLogP of -1.37, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetate is sourced from PubChem (CID 51443399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).