[(2S)-2-[2-[5-[(6S)-3-[2-[1-[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]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]-3-methylbutanoyl]carbamic acid

C47H51N9O7 — CID 121437253

About [(2S)-2-[2-[5-[(6S)-3-[2-[1-[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]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]-3-methylbutanoyl]carbamic acid

[(2S)-2-[2-[5-[(6S)-3-[2-[1-[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]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]-3-methylbutanoyl]carbamic acid (PubChem CID 121437253) has the molecular formula C47H51N9O7 and a molecular weight of 853.98 g/mol. Its IUPAC name is [(2S)-2-[2-[5-[(6S)-3-[2-[1-[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]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]-3-methylbutanoyl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-2-[2-[5-[(6S)-3-[2-[1-[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]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]-3-methylbutanoyl]carbamic acid
• PubChem CID: 121437253
• Molecular Formula: C47H51N9O7
• Molecular Weight: 853.98 g/mol
• Exact Mass: 853.39
• IUPAC Name: [(2S)-2-[2-[5-[(6S)-3-[2-[1-[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]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]-3-methylbutanoyl]carbamic acid
• SMILES: CC(C)[C@@H](C(=O)NC(=O)O)N1CCCC1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc(C5CCCN5[C@H](C(=O)NC(=O)O)C(C)C)[nH]4)ccc32)[nH]1
• InChI: InChI=1S/C47H51N9O7/c1-25(2)39(43(57)52-46(59)60)54-18-8-12-35(54)41-48-23-32(50-41)28-15-17-34-30(20-28)21-37-31-16-14-29(22-38(31)63-45(56(34)37)27-10-6-5-7-11-27)33-24-49-42(51-33)36-13-9-19-55(36)40(26(3)4)44(58)53-47(61)62/h5-7,10-11,14-17,20-26,35-36,39-40,45H,8-9,12-13,18-19H2,1-4H3,(H,48,50)(H,49,51)(H,52,57)(H,53,58)(H,59,60)(H,61,62)/t35?,36?,39-,40-,45-/m0/s1
• InChIKey: NVAAXVBYFVEGNJ-MZERTYFPSA-N
• XLogP: 7.94
• TPSA: 210.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.98
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-[5-[(6S)-3-[2-[1-[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]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]-3-methylbutanoyl]carbamic acid?

The IUPAC name of [(2S)-2-[2-[5-[(6S)-3-[2-[1-[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]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]-3-methylbutanoyl]carbamic acid (CID 121437253) is [(2S)-2-[2-[5-[(6S)-3-[2-[1-[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]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]-3-methylbutanoyl]carbamic acid.

What is the SMILES notation for [(2S)-2-[2-[5-[(6S)-3-[2-[1-[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]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]-3-methylbutanoyl]carbamic acid?

The canonical SMILES for [(2S)-2-[2-[5-[(6S)-3-[2-[1-[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]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]-3-methylbutanoyl]carbamic acid is CC(C)[C@@H](C(=O)NC(=O)O)N1CCCC1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc(C5CCCN5[C@H](C(=O)NC(=O)O)C(C)C)[nH]4)ccc32)[nH]1.

What is the InChIKey of [(2S)-2-[2-[5-[(6S)-3-[2-[1-[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]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]-3-methylbutanoyl]carbamic acid?

The InChIKey is NVAAXVBYFVEGNJ-MZERTYFPSA-N. The full InChI is InChI=1S/C47H51N9O7/c1-25(2)39(43(57)52-46(59)60)54-18-8-12-35(54)41-48-23-32(50-41)28-15-17-34-30(20-28)21-37-31-16-14-29(22-38(31)63-45(56(34)37)27-10-6-5-7-11-27)33-24-49-42(51-33)36-13-9-19-55(36)40(26(3)4)44(58)53-47(61)62/h5-7,10-11,14-17,20-26,35-36,39-40,45H,8-9,12-13,18-19H2,1-4H3,(H,48,50)(H,49,51)(H,52,57)(H,53,58)(H,59,60)(H,61,62)/t35?,36?,39-,40-,45-/m0/s1.

What are the key properties of [(2S)-2-[2-[5-[(6S)-3-[2-[1-[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]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]-3-methylbutanoyl]carbamic acid?

[(2S)-2-[2-[5-[(6S)-3-[2-[1-[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]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]-3-methylbutanoyl]carbamic acid has a molecular weight of 853.98 g/mol, XLogP of 7.94, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[2-[5-[(6S)-3-[2-[1-[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]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]-3-methylbutanoyl]carbamic acid is sourced from PubChem (CID 121437253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).