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

C54H57F2N9O7S — CID 157201811

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

methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-6-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 157201811) has the molecular formula C54H57F2N9O7S and a molecular weight of 1014.17 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-6-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-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-6-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 157201811
• Molecular Formula: C54H57F2N9O7S
• Molecular Weight: 1014.17 g/mol
• Exact Mass: 1013.41
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-6-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2cc(F)c3c(c2)OC(c2cnc(Nc4ccc(F)cc4)s2)n2c-3cc3cc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)ccc32)C1)C(C)C
• InChI: InChI=1S/C54H57F2N9O7S/c1-28(2)47(61-53(68)70-5)49(66)63-17-7-9-41(63)38-21-33(25-57-38)30-11-16-40-32(19-30)23-43-46-37(56)20-31(24-44(46)72-51(65(40)43)45-27-59-52(73-45)60-36-14-12-35(55)13-15-36)34-22-39(58-26-34)42-10-8-18-64(42)50(67)48(29(3)4)62-54(69)71-6/h11-16,19-20,23-29,41-42,47-48,51H,7-10,17-18,21-22H2,1-6H3,(H,59,60)(H,61,68)(H,62,69)/t41-,42-,47-,48-,51?/m0/s1
• InChIKey: AHGYIOHZAPYAAL-CXWRWGNOSA-N
• XLogP: 9.84
• TPSA: 181.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.17
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-6-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-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-6-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 157201811) is methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-6-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-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-6-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-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-6-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2cc(F)c3c(c2)OC(c2cnc(Nc4ccc(F)cc4)s2)n2c-3cc3cc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)ccc32)C1)C(C)C.

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

The InChIKey is AHGYIOHZAPYAAL-CXWRWGNOSA-N. The full InChI is InChI=1S/C54H57F2N9O7S/c1-28(2)47(61-53(68)70-5)49(66)63-17-7-9-41(63)38-21-33(25-57-38)30-11-16-40-32(19-30)23-43-46-37(56)20-31(24-44(46)72-51(65(40)43)45-27-59-52(73-45)60-36-14-12-35(55)13-15-36)34-22-39(58-26-34)42-10-8-18-64(42)50(67)48(29(3)4)62-54(69)71-6/h11-16,19-20,23-29,41-42,47-48,51H,7-10,17-18,21-22H2,1-6H3,(H,59,60)(H,61,68)(H,62,69)/t41-,42-,47-,48-,51?/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-6-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1014.17 g/mol, XLogP of 9.84, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-6-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157201811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).