(2S)-2-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

C25H29N7O5 — CID 175263893

About (2S)-2-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 175263893) has the molecular formula C25H29N7O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is (2S)-2-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 175263893
• Molecular Formula: C25H29N7O5
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.22
• IUPAC Name: (2S)-2-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cnc([C@@H]3CCCN3C(=O)O)[nH]2)[nH]1)c1ccccc1
• InChI: InChI=1S/C25H29N7O5/c1-37-24(34)30-20(15-7-3-2-4-8-15)23(33)31-11-5-9-18(31)21-26-13-16(28-21)17-14-27-22(29-17)19-10-6-12-32(19)25(35)36/h2-4,7-8,13-14,18-20H,5-6,9-12H2,1H3,(H,26,28)(H,27,29)(H,30,34)(H,35,36)/t18-,19-,20+/m0/s1
• InChIKey: MQIIGDNJKPXIBW-SLFFLAALSA-N
• XLogP: 3.38
• TPSA: 156.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2S)-2-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 175263893) is (2S)-2-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cnc([C@@H]3CCCN3C(=O)O)[nH]2)[nH]1)c1ccccc1.

What is the InChIKey of (2S)-2-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is MQIIGDNJKPXIBW-SLFFLAALSA-N. The full InChI is InChI=1S/C25H29N7O5/c1-37-24(34)30-20(15-7-3-2-4-8-15)23(33)31-11-5-9-18(31)21-26-13-16(28-21)17-14-27-22(29-17)19-10-6-12-32(19)25(35)36/h2-4,7-8,13-14,18-20H,5-6,9-12H2,1H3,(H,26,28)(H,27,29)(H,30,34)(H,35,36)/t18-,19-,20+/m0/s1.

What are the key properties of (2S)-2-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

(2S)-2-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 507.55 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175263893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).