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

C40H45N9O7S — CID 68606218

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

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamic acid (PubChem CID 68606218) has the molecular formula C40H45N9O7S and a molecular weight of 795.92 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamic acid
• PubChem CID: 68606218
• Molecular Formula: C40H45N9O7S
• Molecular Weight: 795.92 g/mol
• Exact Mass: 795.32
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5cscn5)NC(=O)O)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C40H45N9O7S/c1-23(55-2)34(47-40(54)56-3)38(51)49-17-5-7-33(49)36-42-20-31(45-36)27-14-10-25(11-15-27)24-8-12-26(13-9-24)30-19-41-35(44-30)32-6-4-16-48(32)37(50)29(46-39(52)53)18-28-21-57-22-43-28/h8-15,19-23,29,32-34,46H,4-7,16-18H2,1-3H3,(H,41,44)(H,42,45)(H,47,54)(H,52,53)/t23-,29+,32+,33+,34+/m1/s1
• InChIKey: RPRMAWUGEBRRDG-JOYJXINRSA-N
• XLogP: 5.56
• TPSA: 207.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.92
LogP ≤ 5	5.56
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-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamic acid (CID 68606218) is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamic acid.

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

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5cscn5)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-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamic acid?

The InChIKey is RPRMAWUGEBRRDG-JOYJXINRSA-N. The full InChI is InChI=1S/C40H45N9O7S/c1-23(55-2)34(47-40(54)56-3)38(51)49-17-5-7-33(49)36-42-20-31(45-36)27-14-10-25(11-15-27)24-8-12-26(13-9-24)30-19-41-35(44-30)32-6-4-16-48(32)37(50)29(46-39(52)53)18-28-21-57-22-43-28/h8-15,19-23,29,32-34,46H,4-7,16-18H2,1-3H3,(H,41,44)(H,42,45)(H,47,54)(H,52,53)/t23-,29+,32+,33+,34+/m1/s1.

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

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamic acid has a molecular weight of 795.92 g/mol, XLogP of 5.56, 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-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamic acid is sourced from PubChem (CID 68606218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).