methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C49H55N9O9 — CID 155533991

About methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 155533991) has the molecular formula C49H55N9O9 and a molecular weight of 914.03 g/mol. Its IUPAC name is methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 155533991
• Molecular Formula: C49H55N9O9
• Molecular Weight: 914.03 g/mol
• Exact Mass: 913.41
• IUPAC Name: methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCOC)NC(=O)OC)[nH]4)ccc32)[nH]1
• InChI: InChI=1S/C49H55N9O9/c1-63-22-18-34(54-48(61)65-3)45(59)56-20-8-12-39(56)43-50-27-36(52-43)30-15-17-38-32(24-30)25-41-33-16-14-31(26-42(33)67-47(58(38)41)29-10-6-5-7-11-29)37-28-51-44(53-37)40-13-9-21-57(40)46(60)35(19-23-64-2)55-49(62)66-4/h5-7,10-11,14-17,24-28,34-35,39-40,47H,8-9,12-13,18-23H2,1-4H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t34-,35-,39-,40-,47-/m0/s1
• InChIKey: FLQSXPJJCFIXKK-XDGGJCIESA-N
• XLogP: 6.88
• TPSA: 207.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.03
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 155533991) is methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCOC)NC(=O)OC)[nH]4)ccc32)[nH]1.

What is the InChIKey of methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is FLQSXPJJCFIXKK-XDGGJCIESA-N. The full InChI is InChI=1S/C49H55N9O9/c1-63-22-18-34(54-48(61)65-3)45(59)56-20-8-12-39(56)43-50-27-36(52-43)30-15-17-38-32(24-30)25-41-33-16-14-31(26-42(33)67-47(58(38)41)29-10-6-5-7-11-29)37-28-51-44(53-37)40-13-9-21-57(40)46(60)35(19-23-64-2)55-49(62)66-4/h5-7,10-11,14-17,24-28,34-35,39-40,47H,8-9,12-13,18-23H2,1-4H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t34-,35-,39-,40-,47-/m0/s1.

What are the key properties of methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 914.03 g/mol, XLogP of 6.88, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155533991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).