(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid

C27H37N7O6 — CID 175946508

About (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 175946508) has the molecular formula C27H37N7O6 and a molecular weight of 555.64 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 175946508
• Molecular Formula: C27H37N7O6
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.28
• IUPAC Name: (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C27H37N7O6/c1-16(2)23(34-25(37)19-9-6-10-29-19)26(38)33-20(11-17-7-4-3-5-8-17)24(36)30-14-22(35)32-21(27(39)40)12-18-13-28-15-31-18/h3-5,7-8,13,15-16,19-21,23,29H,6,9-12,14H2,1-2H3,(H,28,31)(H,30,36)(H,32,35)(H,33,38)(H,34,37)(H,39,40)/t19-,20-,21-,23-/m0/s1
• InChIKey: RCAHVCPLQXPZTQ-FKEBYFGASA-N
• XLogP: -0.74
• TPSA: 194.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid (CID 175946508) is (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid is CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid?

The InChIKey is RCAHVCPLQXPZTQ-FKEBYFGASA-N. The full InChI is InChI=1S/C27H37N7O6/c1-16(2)23(34-25(37)19-9-6-10-29-19)26(38)33-20(11-17-7-4-3-5-8-17)24(36)30-14-22(35)32-21(27(39)40)12-18-13-28-15-31-18/h3-5,7-8,13,15-16,19-21,23,29H,6,9-12,14H2,1-2H3,(H,28,31)(H,30,36)(H,32,35)(H,33,38)(H,34,37)(H,39,40)/t19-,20-,21-,23-/m0/s1.

What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid?

(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 555.64 g/mol, XLogP of -0.74, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 175946508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).