methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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]pyrrolidin-1-yl]-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate

C53H60F2N10O8S — CID 77107493

About methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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]pyrrolidin-1-yl]-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate

methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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]pyrrolidin-1-yl]-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate (PubChem CID 77107493) has the molecular formula C53H60F2N10O8S and a molecular weight of 1035.19 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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]pyrrolidin-1-yl]-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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]pyrrolidin-1-yl]-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate
• PubChem CID: 77107493
• Molecular Formula: C53H60F2N10O8S
• Molecular Weight: 1035.19 g/mol
• Exact Mass: 1034.43
• IUPAC Name: methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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]pyrrolidin-1-yl]-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)c(F)c2n3C(c3cnc(C4CC4)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C53H60F2N10O8S/c1-25(2)43(61-52(68)70-5)49(66)63-15-7-9-37(63)47-57-23-35(60-47)30-20-33(54)41-39(21-30)73-51(40-24-58-48(74-40)28-11-12-28)65-36-14-13-29(19-32(36)42(55)45(41)65)34-22-56-46(59-34)38-10-8-16-64(38)50(67)44(62-53(69)71-6)31-17-26(3)72-27(4)18-31/h13-14,19-28,31,37-38,43-44,51H,7-12,15-18H2,1-6H3,(H,56,59)(H,57,60)(H,61,68)(H,62,69)/t26-,27+,31?,37-,38-,43-,44?,51?/m0/s1
• InChIKey: UTZMCARRBOQYSW-VQCMSNCISA-N
• XLogP: 9.28
• TPSA: 210.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.19
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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]pyrrolidin-1-yl]-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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]pyrrolidin-1-yl]-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate (CID 77107493) is methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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]pyrrolidin-1-yl]-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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]pyrrolidin-1-yl]-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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]pyrrolidin-1-yl]-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)c(F)c2n3C(c3cnc(C4CC4)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1.

What is the InChIKey of methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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]pyrrolidin-1-yl]-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate?

The InChIKey is UTZMCARRBOQYSW-VQCMSNCISA-N. The full InChI is InChI=1S/C53H60F2N10O8S/c1-25(2)43(61-52(68)70-5)49(66)63-15-7-9-37(63)47-57-23-35(60-47)30-20-33(54)41-39(21-30)73-51(40-24-58-48(74-40)28-11-12-28)65-36-14-13-29(19-32(36)42(55)45(41)65)34-22-56-46(59-34)38-10-8-16-64(38)50(67)44(62-53(69)71-6)31-17-26(3)72-27(4)18-31/h13-14,19-28,31,37-38,43-44,51H,7-12,15-18H2,1-6H3,(H,56,59)(H,57,60)(H,61,68)(H,62,69)/t26-,27+,31?,37-,38-,43-,44?,51?/m0/s1.

What are the key properties of methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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]pyrrolidin-1-yl]-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate?

methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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]pyrrolidin-1-yl]-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate has a molecular weight of 1035.19 g/mol, XLogP of 9.28, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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]pyrrolidin-1-yl]-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 77107493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).