methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-6-(5-propylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C54H66FN9O8S+2 — CID 140736918

About methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-6-(5-propylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-6-(5-propylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 140736918) has the molecular formula C54H66FN9O8S+2 and a molecular weight of 1020.24 g/mol. Its IUPAC name is methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-6-(5-propylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-6-(5-propylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 140736918
• Molecular Formula: C54H66FN9O8S+2
• Molecular Weight: 1020.24 g/mol
• Exact Mass: 1019.47
• IUPAC Name: methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-6-(5-propylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CCCc1ccc(C2Oc3cc(-c4c[nH+]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-c3cc4cc(-c5c[nH+]c([C@@H]6CCCN6C(=O)C(NC(=O)OC)C6CCOC(C)(C)C6)[nH]5)ccc4n32)s1
• InChI: InChI=1S/C54H64FN9O8S/c1-8-11-34-15-17-43(73-34)51-64-38-16-14-30(36-27-56-47(58-36)40-13-10-20-63(40)50(66)46(61-53(68)70-7)31-18-21-71-54(4,5)26-31)22-33(38)24-41(64)44-35(55)23-32(25-42(44)72-51)37-28-57-48(59-37)39-12-9-19-62(39)49(65)45(29(2)3)60-52(67)69-6/h14-17,22-25,27-29,31,39-40,45-46,51H,8-13,18-21,26H2,1-7H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/p+2/t31?,39-,40-,45-,46?,51?/m0/s1
• InChIKey: BVLXVOARARNMHP-GRLGHFBPSA-P
• XLogP: 8.66
• TPSA: 200.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.24
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-6-(5-propylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-6-(5-propylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 140736918) is methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-6-(5-propylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-6-(5-propylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-6-(5-propylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is CCCc1ccc(C2Oc3cc(-c4c[nH+]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-c3cc4cc(-c5c[nH+]c([C@@H]6CCCN6C(=O)C(NC(=O)OC)C6CCOC(C)(C)C6)[nH]5)ccc4n32)s1.

What is the InChIKey of methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-6-(5-propylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is BVLXVOARARNMHP-GRLGHFBPSA-P. The full InChI is InChI=1S/C54H64FN9O8S/c1-8-11-34-15-17-43(73-34)51-64-38-16-14-30(36-27-56-47(58-36)40-13-10-20-63(40)50(66)46(61-53(68)70-7)31-18-21-71-54(4,5)26-31)22-33(38)24-41(64)44-35(55)23-32(25-42(44)72-51)37-28-57-48(59-37)39-12-9-19-62(39)49(65)45(29(2)3)60-52(67)69-6/h14-17,22-25,27-29,31,39-40,45-46,51H,8-13,18-21,26H2,1-7H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/p+2/t31?,39-,40-,45-,46?,51?/m0/s1.

What are the key properties of methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-6-(5-propylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-6-(5-propylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1020.24 g/mol, XLogP of 8.66, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-6-(5-propylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 140736918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).