methyl N-[1-[2-[5-[10-[2-[1-butyl-5-(methoxycarbonylamino)-2,3,6-trimethyl-4-oxoheptyl]-1H-imidazol-5-yl]-6-(2-cyclopropyl-1,3-thiazol-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

C54H66FN9O7S — CID 123796316

About methyl N-[1-[2-[5-[10-[2-[1-butyl-5-(methoxycarbonylamino)-2,3,6-trimethyl-4-oxoheptyl]-1H-imidazol-5-yl]-6-(2-cyclopropyl-1,3-thiazol-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-[1-[2-[5-[10-[2-[1-butyl-5-(methoxycarbonylamino)-2,3,6-trimethyl-4-oxoheptyl]-1H-imidazol-5-yl]-6-(2-cyclopropyl-1,3-thiazol-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 123796316) has the molecular formula C54H66FN9O7S and a molecular weight of 1004.24 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[10-[2-[1-butyl-5-(methoxycarbonylamino)-2,3,6-trimethyl-4-oxoheptyl]-1H-imidazol-5-yl]-6-(2-cyclopropyl-1,3-thiazol-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-[1-[2-[5-[10-[2-[1-butyl-5-(methoxycarbonylamino)-2,3,6-trimethyl-4-oxoheptyl]-1H-imidazol-5-yl]-6-(2-cyclopropyl-1,3-thiazol-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: 123796316
• Molecular Formula: C54H66FN9O7S
• Molecular Weight: 1004.24 g/mol
• Exact Mass: 1003.48
• IUPAC Name: methyl N-[1-[2-[5-[10-[2-[1-butyl-5-(methoxycarbonylamino)-2,3,6-trimethyl-4-oxoheptyl]-1H-imidazol-5-yl]-6-(2-cyclopropyl-1,3-thiazol-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: CCCCC(c1ncc(-c2ccc3c(c2)cc2n3C(c3cnc(C4CC4)s3)Oc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C(C)C(=O)C(NC(=O)OC)C(C)C
• InChI: InChI=1S/C54H66FN9O7S/c1-10-11-13-35(29(6)30(7)47(65)45(27(2)3)61-53(67)69-8)48-56-24-37(59-48)32-17-18-39-34(20-32)22-41-44-36(55)21-33(23-42(44)71-52(64(39)41)43-26-58-50(72-43)31-15-16-31)38-25-57-49(60-38)40-14-12-19-63(40)51(66)46(28(4)5)62-54(68)70-9/h17-18,20-31,35,40,45-46,52H,10-16,19H2,1-9H3,(H,56,59)(H,57,60)(H,61,67)(H,62,68)
• InChIKey: LAODCZZDOPPLJT-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 198.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.24
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[10-[2-[1-butyl-5-(methoxycarbonylamino)-2,3,6-trimethyl-4-oxoheptyl]-1H-imidazol-5-yl]-6-(2-cyclopropyl-1,3-thiazol-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-[1-[2-[5-[10-[2-[1-butyl-5-(methoxycarbonylamino)-2,3,6-trimethyl-4-oxoheptyl]-1H-imidazol-5-yl]-6-(2-cyclopropyl-1,3-thiazol-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 123796316) is methyl N-[1-[2-[5-[10-[2-[1-butyl-5-(methoxycarbonylamino)-2,3,6-trimethyl-4-oxoheptyl]-1H-imidazol-5-yl]-6-(2-cyclopropyl-1,3-thiazol-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-[1-[2-[5-[10-[2-[1-butyl-5-(methoxycarbonylamino)-2,3,6-trimethyl-4-oxoheptyl]-1H-imidazol-5-yl]-6-(2-cyclopropyl-1,3-thiazol-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-[1-[2-[5-[10-[2-[1-butyl-5-(methoxycarbonylamino)-2,3,6-trimethyl-4-oxoheptyl]-1H-imidazol-5-yl]-6-(2-cyclopropyl-1,3-thiazol-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 CCCCC(c1ncc(-c2ccc3c(c2)cc2n3C(c3cnc(C4CC4)s3)Oc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C(C)C(=O)C(NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[10-[2-[1-butyl-5-(methoxycarbonylamino)-2,3,6-trimethyl-4-oxoheptyl]-1H-imidazol-5-yl]-6-(2-cyclopropyl-1,3-thiazol-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 LAODCZZDOPPLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66FN9O7S/c1-10-11-13-35(29(6)30(7)47(65)45(27(2)3)61-53(67)69-8)48-56-24-37(59-48)32-17-18-39-34(20-32)22-41-44-36(55)21-33(23-42(44)71-52(64(39)41)43-26-58-50(72-43)31-15-16-31)38-25-57-49(60-38)40-14-12-19-63(40)51(66)46(28(4)5)62-54(68)70-9/h17-18,20-31,35,40,45-46,52H,10-16,19H2,1-9H3,(H,56,59)(H,57,60)(H,61,67)(H,62,68).

What are the key properties of methyl N-[1-[2-[5-[10-[2-[1-butyl-5-(methoxycarbonylamino)-2,3,6-trimethyl-4-oxoheptyl]-1H-imidazol-5-yl]-6-(2-cyclopropyl-1,3-thiazol-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-[1-[2-[5-[10-[2-[1-butyl-5-(methoxycarbonylamino)-2,3,6-trimethyl-4-oxoheptyl]-1H-imidazol-5-yl]-6-(2-cyclopropyl-1,3-thiazol-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 1004.24 g/mol, XLogP of 11.04, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[10-[2-[1-butyl-5-(methoxycarbonylamino)-2,3,6-trimethyl-4-oxoheptyl]-1H-imidazol-5-yl]-6-(2-cyclopropyl-1,3-thiazol-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 123796316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).