(2S)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C37H48N8O — CID 90151836

About (2S)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 90151836) has the molecular formula C37H48N8O and a molecular weight of 620.85 g/mol. Its IUPAC name is (2S)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 90151836
• Molecular Formula: C37H48N8O
• Molecular Weight: 620.85 g/mol
• Exact Mass: 620.40
• IUPAC Name: (2S)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: C=C([C@@H](N)C(C)C)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@@H](N)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C37H48N8O/c1-22(2)33(38)24(5)44-18-6-8-31(44)35-40-20-29(42-35)27-14-10-25(11-15-27)26-12-16-28(17-13-26)30-21-41-36(43-30)32-9-7-19-45(32)37(46)34(39)23(3)4/h10-17,20-23,31-34H,5-9,18-19,38-39H2,1-4H3,(H,40,42)(H,41,43)/t31-,32?,33-,34-/m0/s1
• InChIKey: FZTOVIYPAZZEDI-QLNSPMJMSA-N
• XLogP: 6.41
• TPSA: 132.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.85
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of (2S)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 90151836) is (2S)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for (2S)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for (2S)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is C=C([C@@H](N)C(C)C)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@@H](N)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of (2S)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is FZTOVIYPAZZEDI-QLNSPMJMSA-N. The full InChI is InChI=1S/C37H48N8O/c1-22(2)33(38)24(5)44-18-6-8-31(44)35-40-20-29(42-35)27-14-10-25(11-15-27)26-12-16-28(17-13-26)30-21-41-36(43-30)32-9-7-19-45(32)37(46)34(39)23(3)4/h10-17,20-23,31-34H,5-9,18-19,38-39H2,1-4H3,(H,40,42)(H,41,43)/t31-,32?,33-,34-/m0/s1.

What are the key properties of (2S)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

(2S)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 620.85 g/mol, XLogP of 6.41, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 90151836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).