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

C55H59N9O7 — CID 88577984

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

methyl N-[1-[(2S)-2-[5-[3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 88577984) has the molecular formula C55H59N9O7 and a molecular weight of 958.13 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 88577984
• Molecular Formula: C55H59N9O7
• Molecular Weight: 958.13 g/mol
• Exact Mass: 957.45
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cccc(-c4ccccc4)c3)Oc3cc(-c4cnc(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)C(C)C
• InChI: InChI=1S/C55H59N9O7/c1-31(2)47(60-54(67)69-5)51(65)62-23-11-17-43(62)49-56-29-40(58-49)35-20-22-42-38(26-35)27-45-39-21-19-36(28-46(39)71-53(64(42)45)37-16-10-15-34(25-37)33-13-8-7-9-14-33)41-30-57-50(59-41)44-18-12-24-63(44)52(66)48(32(3)4)61-55(68)70-6/h7-10,13-16,19-22,25-32,43-44,47-48,53H,11-12,17-18,23-24H2,1-6H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t43-,44?,47?,48-,53?/m0/s1
• InChIKey: IROXEJUPIAHIKR-FKNJHWPVSA-N
• XLogP: 9.78
• TPSA: 188.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.13
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[(2S)-2-[5-[3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 88577984) is methyl N-[1-[(2S)-2-[5-[3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cccc(-c4ccccc4)c3)Oc3cc(-c4cnc(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)C(C)C.

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

The InChIKey is IROXEJUPIAHIKR-FKNJHWPVSA-N. The full InChI is InChI=1S/C55H59N9O7/c1-31(2)47(60-54(67)69-5)51(65)62-23-11-17-43(62)49-56-29-40(58-49)35-20-22-42-38(26-35)27-45-39-21-19-36(28-46(39)71-53(64(42)45)37-16-10-15-34(25-37)33-13-8-7-9-14-33)41-30-57-50(59-41)44-18-12-24-63(44)52(66)48(32(3)4)61-55(68)70-6/h7-10,13-16,19-22,25-32,43-44,47-48,53H,11-12,17-18,23-24H2,1-6H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t43-,44?,47?,48-,53?/m0/s1.

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

methyl N-[1-[(2S)-2-[5-[3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 958.13 g/mol, XLogP of 9.78, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 88577984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).