methyl N-[2-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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]pyrrolidin-1-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate

C54H62FN9O8S — CID 90299417

About methyl N-[2-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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]pyrrolidin-1-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate

methyl N-[2-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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]pyrrolidin-1-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate (PubChem CID 90299417) has the molecular formula C54H62FN9O8S and a molecular weight of 1016.21 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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]pyrrolidin-1-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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]pyrrolidin-1-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate
• PubChem CID: 90299417
• Molecular Formula: C54H62FN9O8S
• Molecular Weight: 1016.21 g/mol
• Exact Mass: 1015.44
• IUPAC Name: methyl N-[2-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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]pyrrolidin-1-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(CC4CC4)s3)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/C54H62FN9O8S/c1-28(2)46(60-53(67)69-4)50(65)62-17-6-8-40(62)49-57-27-38(59-49)33-23-36(55)45-42-24-34-22-31(12-14-39(34)64(42)52(72-43(45)25-33)44-15-13-35(73-44)21-30-10-11-30)37-26-56-48(58-37)41-9-7-18-63(41)51(66)47(61-54(68)70-5)32-16-19-71-29(3)20-32/h12-15,22-30,32,40-41,46-47,52H,6-11,16-21H2,1-5H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t29-,32?,40+,41+,46+,47?,52?/m1/s1
• InChIKey: JAPRMFHETGBQSA-UXLXRUHYSA-N
• XLogP: 9.43
• TPSA: 198.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.21
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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]pyrrolidin-1-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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]pyrrolidin-1-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate (CID 90299417) is methyl N-[2-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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]pyrrolidin-1-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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]pyrrolidin-1-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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]pyrrolidin-1-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(CC4CC4)s3)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-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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]pyrrolidin-1-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate?

The InChIKey is JAPRMFHETGBQSA-UXLXRUHYSA-N. The full InChI is InChI=1S/C54H62FN9O8S/c1-28(2)46(60-53(67)69-4)50(65)62-17-6-8-40(62)49-57-27-38(59-49)33-23-36(55)45-42-24-34-22-31(12-14-39(34)64(42)52(72-43(45)25-33)44-15-13-35(73-44)21-30-10-11-30)37-26-56-48(58-37)41-9-7-18-63(41)51(66)47(61-54(68)70-5)32-16-19-71-29(3)20-32/h12-15,22-30,32,40-41,46-47,52H,6-11,16-21H2,1-5H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t29-,32?,40+,41+,46+,47?,52?/m1/s1.

What are the key properties of methyl N-[2-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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]pyrrolidin-1-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate?

methyl N-[2-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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]pyrrolidin-1-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate has a molecular weight of 1016.21 g/mol, XLogP of 9.43, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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]pyrrolidin-1-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 90299417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).