methyl N-[2-[(1R,3S,5R)-3-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate

C56H62FN9O9 — CID 139292649

About methyl N-[2-[(1R,3S,5R)-3-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate

methyl N-[2-[(1R,3S,5R)-3-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate (PubChem CID 139292649) has the molecular formula C56H62FN9O9 and a molecular weight of 1024.16 g/mol. Its IUPAC name is methyl N-[2-[(1R,3S,5R)-3-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(1R,3S,5R)-3-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate
• PubChem CID: 139292649
• Molecular Formula: C56H62FN9O9
• Molecular Weight: 1024.16 g/mol
• Exact Mass: 1023.47
• IUPAC Name: methyl N-[2-[(1R,3S,5R)-3-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc4c(c3)OCCC4)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1CCO[C@H](C)C1
• InChI: InChI=1S/C56H62FN9O9/c1-28(2)48(62-55(69)71-4)52(67)64-15-6-9-41(64)50-58-27-39(61-50)34-20-37(57)47-43-22-35-19-31(12-13-40(35)66(43)54(75-46(47)25-34)33-11-10-30-8-7-16-74-45(30)24-33)38-26-59-51(60-38)44-23-36-21-42(36)65(44)53(68)49(63-56(70)72-5)32-14-17-73-29(3)18-32/h10-13,19-20,22,24-29,32,36,41-42,44,48-49,54H,6-9,14-18,21,23H2,1-5H3,(H,58,61)(H,59,60)(H,62,69)(H,63,70)/t29-,32?,36-,41+,42-,44+,48+,49?,54?/m1/s1
• InChIKey: FLWRQXUMVXQCJV-BVQNUABKSA-N
• XLogP: 8.74
• TPSA: 207.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.16
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(1R,3S,5R)-3-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[(1R,3S,5R)-3-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate (CID 139292649) is methyl N-[2-[(1R,3S,5R)-3-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(1R,3S,5R)-3-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[(1R,3S,5R)-3-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc4c(c3)OCCC4)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1CCO[C@H](C)C1.

What is the InChIKey of methyl N-[2-[(1R,3S,5R)-3-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate?

The InChIKey is FLWRQXUMVXQCJV-BVQNUABKSA-N. The full InChI is InChI=1S/C56H62FN9O9/c1-28(2)48(62-55(69)71-4)52(67)64-15-6-9-41(64)50-58-27-39(61-50)34-20-37(57)47-43-22-35-19-31(12-13-40(35)66(43)54(75-46(47)25-34)33-11-10-30-8-7-16-74-45(30)24-33)38-26-59-51(60-38)44-23-36-21-42(36)65(44)53(68)49(63-56(70)72-5)32-14-17-73-29(3)18-32/h10-13,19-20,22,24-29,32,36,41-42,44,48-49,54H,6-9,14-18,21,23H2,1-5H3,(H,58,61)(H,59,60)(H,62,69)(H,63,70)/t29-,32?,36-,41+,42-,44+,48+,49?,54?/m1/s1.

What are the key properties of methyl N-[2-[(1R,3S,5R)-3-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate?

methyl N-[2-[(1R,3S,5R)-3-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate has a molecular weight of 1024.16 g/mol, XLogP of 8.74, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(1R,3S,5R)-3-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 139292649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).