methyl N-[[(1R)-2-[4-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate

C58H62FN7O7 — CID 158056793

About methyl N-[[(1R)-2-[4-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate

methyl N-[[(1R)-2-[4-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (PubChem CID 158056793) has the molecular formula C58H62FN7O7 and a molecular weight of 988.17 g/mol. Its IUPAC name is methyl N-[[(1R)-2-[4-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[(1R)-2-[4-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
• PubChem CID: 158056793
• Molecular Formula: C58H62FN7O7
• Molecular Weight: 988.17 g/mol
• Exact Mass: 987.47
• IUPAC Name: methyl N-[[(1R)-2-[4-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)OC(c2ccc(F)cc2)n2c-3cc3cc(-c4ccc(C5=CN=C(C6CCCC[C@H]6C(=O)N(NC(=O)OC)C(C)C)C5)cc4)ccc32)C1)C(C)C
• InChI: InChI=1S/C58H62FN7O7/c1-33(2)53(62-57(69)71-5)55(68)64-25-9-12-50(64)48-28-42(32-61-48)39-19-23-46-51-29-40-26-38(20-24-49(40)65(51)56(73-52(46)30-39)37-17-21-43(59)22-18-37)35-13-15-36(16-14-35)41-27-47(60-31-41)44-10-7-8-11-45(44)54(67)66(34(3)4)63-58(70)72-6/h13-24,26,29-34,44-45,50,53,56H,7-12,25,27-28H2,1-6H3,(H,62,69)(H,63,70)/t44?,45-,50+,53+,56?/m1/s1
• InChIKey: FDYAUUVASXCDKM-UHAQCVFCSA-N
• XLogP: 11.11
• TPSA: 156.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.17
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(1R)-2-[4-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The IUPAC name of methyl N-[[(1R)-2-[4-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (CID 158056793) is methyl N-[[(1R)-2-[4-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.

What is the SMILES notation for methyl N-[[(1R)-2-[4-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The canonical SMILES for methyl N-[[(1R)-2-[4-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)OC(c2ccc(F)cc2)n2c-3cc3cc(-c4ccc(C5=CN=C(C6CCCC[C@H]6C(=O)N(NC(=O)OC)C(C)C)C5)cc4)ccc32)C1)C(C)C.

What is the InChIKey of methyl N-[[(1R)-2-[4-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The InChIKey is FDYAUUVASXCDKM-UHAQCVFCSA-N. The full InChI is InChI=1S/C58H62FN7O7/c1-33(2)53(62-57(69)71-5)55(68)64-25-9-12-50(64)48-28-42(32-61-48)39-19-23-46-51-29-40-26-38(20-24-49(40)65(51)56(73-52(46)30-39)37-17-21-43(59)22-18-37)35-13-15-36(16-14-35)41-27-47(60-31-41)44-10-7-8-11-45(44)54(67)66(34(3)4)63-58(70)72-6/h13-24,26,29-34,44-45,50,53,56H,7-12,25,27-28H2,1-6H3,(H,62,69)(H,63,70)/t44?,45-,50+,53+,56?/m1/s1.

What are the key properties of methyl N-[[(1R)-2-[4-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

methyl N-[[(1R)-2-[4-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate has a molecular weight of 988.17 g/mol, XLogP of 11.11, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[(1R)-2-[4-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 158056793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).