methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-10-[2-[(2S)-1-[2-(5,5-dimethyloxan-3-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H63FN10O8S — CID 118535237

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-10-[2-[(2S)-1-[2-(5,5-dimethyloxan-3-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-10-[2-[(2S)-1-[2-(5,5-dimethyloxan-3-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118535237) has the molecular formula C54H63FN10O8S and a molecular weight of 1031.22 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-10-[2-[(2S)-1-[2-(5,5-dimethyloxan-3-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-10-[2-[(2S)-1-[2-(5,5-dimethyloxan-3-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 118535237
• Molecular Formula: C54H63FN10O8S
• Molecular Weight: 1031.22 g/mol
• Exact Mass: 1030.45
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-10-[2-[(2S)-1-[2-(5,5-dimethyloxan-3-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-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(c3cnc(CC4CC4)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1COCC(C)(C)C1
• InChI: InChI=1S/C54H63FN10O8S/c1-28(2)45(61-52(68)70-5)49(66)63-15-7-9-38(63)48-58-24-36(60-48)31-19-34(55)44-40-20-32-18-30(13-14-37(32)65(40)51(73-41(44)21-31)42-25-56-43(74-42)17-29-11-12-29)35-23-57-47(59-35)39-10-8-16-64(39)50(67)46(62-53(69)71-6)33-22-54(3,4)27-72-26-33/h13-14,18-21,23-25,28-29,33,38-39,45-46,51H,7-12,15-17,22,26-27H2,1-6H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69)/t33?,38-,39-,45-,46?,51?/m0/s1
• InChIKey: DOSPNCSNTGCNQW-MDEGNIKASA-N
• XLogP: 9.07
• TPSA: 210.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.22
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-10-[2-[(2S)-1-[2-(5,5-dimethyloxan-3-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118535237) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-10-[2-[(2S)-1-[2-(5,5-dimethyloxan-3-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-10-[2-[(2S)-1-[2-(5,5-dimethyloxan-3-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-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(c3cnc(CC4CC4)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1COCC(C)(C)C1.

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

The InChIKey is DOSPNCSNTGCNQW-MDEGNIKASA-N. The full InChI is InChI=1S/C54H63FN10O8S/c1-28(2)45(61-52(68)70-5)49(66)63-15-7-9-38(63)48-58-24-36(60-48)31-19-34(55)44-40-20-32-18-30(13-14-37(32)65(40)51(73-41(44)21-31)42-25-56-43(74-42)17-29-11-12-29)35-23-57-47(59-35)39-10-8-16-64(39)50(67)46(62-53(69)71-6)33-22-54(3,4)27-72-26-33/h13-14,18-21,23-25,28-29,33,38-39,45-46,51H,7-12,15-17,22,26-27H2,1-6H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69)/t33?,38-,39-,45-,46?,51?/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-10-[2-[(2S)-1-[2-(5,5-dimethyloxan-3-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1031.22 g/mol, XLogP of 9.07, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-10-[2-[(2S)-1-[2-(5,5-dimethyloxan-3-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118535237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).