[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

C53H63N11O8 — CID 87945096

About [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (PubChem CID 87945096) has the molecular formula C53H63N11O8 and a molecular weight of 982.16 g/mol. Its IUPAC name is [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 87945096
• Molecular Formula: C53H63N11O8
• Molecular Weight: 982.16 g/mol
• Exact Mass: 981.49
• IUPAC Name: [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)[C@@H](C)OC)[nH]5)cc4)n3-c3ccc(N4CCCCC4)nc3)cc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C53H63N11O8/c1-32(70-3)46(59-52(67)68)50(65)62-27-9-11-43(62)48-55-30-39(57-48)34-13-17-36(18-14-34)41-22-23-42(64(41)38-21-24-45(54-29-38)61-25-7-6-8-26-61)37-19-15-35(16-20-37)40-31-56-49(58-40)44-12-10-28-63(44)51(66)47(33(2)71-4)60-53(69)72-5/h13-24,29-33,43-44,46-47,59H,6-12,25-28H2,1-5H3,(H,55,57)(H,56,58)(H,60,69)(H,67,68)/t32-,33-,43+,44+,46+,47+/m1/s1
• InChIKey: AYTFBJSJKLADEA-GPHXKDSZSA-N
• XLogP: 7.73
• TPSA: 225.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.16
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (CID 87945096) is [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)[C@@H](C)OC)[nH]5)cc4)n3-c3ccc(N4CCCCC4)nc3)cc2)[nH]1)[C@@H](C)OC.

What is the InChIKey of [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The InChIKey is AYTFBJSJKLADEA-GPHXKDSZSA-N. The full InChI is InChI=1S/C53H63N11O8/c1-32(70-3)46(59-52(67)68)50(65)62-27-9-11-43(62)48-55-30-39(57-48)34-13-17-36(18-14-34)41-22-23-42(64(41)38-21-24-45(54-29-38)61-25-7-6-8-26-61)37-19-15-35(16-20-37)40-31-56-49(58-40)44-12-10-28-63(44)51(66)47(33(2)71-4)60-53(69)72-5/h13-24,29-33,43-44,46-47,59H,6-12,25-28H2,1-5H3,(H,55,57)(H,56,58)(H,60,69)(H,67,68)/t32-,33-,43+,44+,46+,47+/m1/s1.

What are the key properties of [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 982.16 g/mol, XLogP of 7.73, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 87945096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).