methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-10-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H61FN8O7S — CID 160753091

About methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-10-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-10-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 160753091) has the molecular formula C52H61FN8O7S and a molecular weight of 961.17 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-10-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-10-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 160753091
• Molecular Formula: C52H61FN8O7S
• Molecular Weight: 961.17 g/mol
• Exact Mass: 960.44
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-10-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)C1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cnc(CC(C)C)s3)Oc3cc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc(F)c3-2)[nH]1)C(C)C
• InChI: InChI=1S/C52H61FN8O7S/c1-26(2)17-43-55-25-42(69-43)50-61-38-15-14-29(37-24-56-48(57-37)34-12-9-11-33(34)47(62)45(27(3)4)58-51(64)66-7)18-31(38)21-40(61)44-35(53)19-30(22-41(44)68-50)32-20-36(54-23-32)39-13-10-16-60(39)49(63)46(28(5)6)59-52(65)67-8/h14-15,18-19,21-28,33-34,39,45-46,50H,9-13,16-17,20H2,1-8H3,(H,56,57)(H,58,64)(H,59,65)/t33?,34-,39+,45+,46+,50?/m1/s1
• InChIKey: RXBSJTSJUIZKKB-ZKRBTMIWSA-N
• XLogP: 9.82
• TPSA: 182.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.17
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-10-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-10-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 160753091) is methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-10-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-10-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-10-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)C1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cnc(CC(C)C)s3)Oc3cc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc(F)c3-2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-10-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RXBSJTSJUIZKKB-ZKRBTMIWSA-N. The full InChI is InChI=1S/C52H61FN8O7S/c1-26(2)17-43-55-25-42(69-43)50-61-38-15-14-29(37-24-56-48(57-37)34-12-9-11-33(34)47(62)45(27(3)4)58-51(64)66-7)18-31(38)21-40(61)44-35(53)19-30(22-41(44)68-50)32-20-36(54-23-32)39-13-10-16-60(39)49(63)46(28(5)6)59-52(65)67-8/h14-15,18-19,21-28,33-34,39,45-46,50H,9-13,16-17,20H2,1-8H3,(H,56,57)(H,58,64)(H,59,65)/t33?,34-,39+,45+,46+,50?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-10-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-10-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 961.17 g/mol, XLogP of 9.82, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-10-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 160753091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).