[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-methylcarbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid

C41H51N9O8 — CID 68800134

About [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-methylcarbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid

[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-methylcarbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 68800134) has the molecular formula C41H51N9O8 and a molecular weight of 797.91 g/mol. Its IUPAC name is [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-methylcarbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-methylcarbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 68800134
• Molecular Formula: C41H51N9O8
• Molecular Weight: 797.91 g/mol
• Exact Mass: 797.39
• IUPAC Name: [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-methylcarbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H]([C@@H](C)OC)N(C)C(=O)O)[nH]5)cc4n(C)c3c2)[nH]1)C(C)OC
• InChI: InChI=1S/C41H51N9O8/c1-22(56-5)34(46-40(53)58-7)38(51)49-16-8-10-30(49)36-42-20-28(44-36)24-12-14-26-27-15-13-25(19-33(27)47(3)32(26)18-24)29-21-43-37(45-29)31-11-9-17-50(31)39(52)35(23(2)57-6)48(4)41(54)55/h12-15,18-23,30-31,34-35H,8-11,16-17H2,1-7H3,(H,42,44)(H,43,45)(H,46,53)(H,54,55)/t22?,23-,30+,31+,34?,35+/m1/s1
• InChIKey: WFBPGJJFXKZMAP-HOCASSEXSA-N
• XLogP: 5.21
• TPSA: 200.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.91
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-methylcarbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-methylcarbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid (CID 68800134) is [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-methylcarbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-methylcarbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-methylcarbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H]([C@@H](C)OC)N(C)C(=O)O)[nH]5)cc4n(C)c3c2)[nH]1)C(C)OC.

What is the InChIKey of [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-methylcarbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is WFBPGJJFXKZMAP-HOCASSEXSA-N. The full InChI is InChI=1S/C41H51N9O8/c1-22(56-5)34(46-40(53)58-7)38(51)49-16-8-10-30(49)36-42-20-28(44-36)24-12-14-26-27-15-13-25(19-33(27)47(3)32(26)18-24)29-21-43-37(45-29)31-11-9-17-50(31)39(52)35(23(2)57-6)48(4)41(54)55/h12-15,18-23,30-31,34-35H,8-11,16-17H2,1-7H3,(H,42,44)(H,43,45)(H,46,53)(H,54,55)/t22?,23-,30+,31+,34?,35+/m1/s1.

What are the key properties of [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-methylcarbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-methylcarbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 797.91 g/mol, XLogP of 5.21, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-methylcarbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 68800134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).