[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid

C41H48N10O7 — CID 68604673

About [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 68604673) has the molecular formula C41H48N10O7 and a molecular weight of 792.90 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 68604673
• Molecular Formula: C41H48N10O7
• Molecular Weight: 792.90 g/mol
• Exact Mass: 792.37
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5cncn5C)NC(=O)O)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C41H48N10O7/c1-24(57-3)35(48-41(56)58-4)39(53)51-18-6-8-34(51)37-44-22-32(46-37)28-15-11-26(12-16-28)25-9-13-27(14-10-25)31-21-43-36(45-31)33-7-5-17-50(33)38(52)30(47-40(54)55)19-29-20-42-23-49(29)2/h9-16,20-24,30,33-35,47H,5-8,17-19H2,1-4H3,(H,43,45)(H,44,46)(H,48,56)(H,54,55)/t24-,30+,33+,34?,35+/m1/s1
• InChIKey: GXTPCUUQERZBIX-XDMGQOPOSA-N
• XLogP: 4.83
• TPSA: 212.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	792.90
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid (CID 68604673) is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5cncn5C)NC(=O)O)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid?

The InChIKey is GXTPCUUQERZBIX-XDMGQOPOSA-N. The full InChI is InChI=1S/C41H48N10O7/c1-24(57-3)35(48-41(56)58-4)39(53)51-18-6-8-34(51)37-44-22-32(46-37)28-15-11-26(12-16-28)25-9-13-27(14-10-25)31-21-43-36(45-31)33-7-5-17-50(33)38(52)30(47-40(54)55)19-29-20-42-23-49(29)2/h9-16,20-24,30,33-35,47H,5-8,17-19H2,1-4H3,(H,43,45)(H,44,46)(H,48,56)(H,54,55)/t24-,30+,33+,34?,35+/m1/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 792.90 g/mol, XLogP of 4.83, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68604673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).