methyl N-[1-[(2S)-2-[5-[6-[5-[4-[3-[[2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoyl]amino]propyl]phenyl]thiophen-2-yl]-1-fluoro-3-[2-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]carbamate

C76H75FN10O11S — CID 77105668

About methyl N-[1-[(2S)-2-[5-[6-[5-[4-[3-[[2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoyl]amino]propyl]phenyl]thiophen-2-yl]-1-fluoro-3-[2-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[6-[5-[4-[3-[[2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoyl]amino]propyl]phenyl]thiophen-2-yl]-1-fluoro-3-[2-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 77105668) has the molecular formula C76H75FN10O11S and a molecular weight of 1355.56 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[6-[5-[4-[3-[[2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoyl]amino]propyl]phenyl]thiophen-2-yl]-1-fluoro-3-[2-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[6-[5-[4-[3-[[2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoyl]amino]propyl]phenyl]thiophen-2-yl]-1-fluoro-3-[2-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 77105668
• Molecular Formula: C76H75FN10O11S
• Molecular Weight: 1355.56 g/mol
• Exact Mass: 1354.53
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[6-[5-[4-[3-[[2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoyl]amino]propyl]phenyl]thiophen-2-yl]-1-fluoro-3-[2-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(-c4ccc(CCCNC(=O)c5ccccc5C5=C6C=CC(O)=CC6Oc6cc(O)ccc65)cc4)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C76H75FN10O11S/c1-40(2)67(83-75(93)95-5)72(91)85-30-10-15-57(85)69-79-38-54(81-69)44-21-26-56-46(32-44)34-59-66-53(77)33-45(55-39-80-70(82-55)58-16-11-31-86(58)73(92)68(41(3)4)84-76(94)96-6)35-62(66)98-74(87(56)59)64-28-27-63(99-64)43-19-17-42(18-20-43)12-9-29-78-71(90)50-14-8-7-13-49(50)65-51-24-22-47(88)36-60(51)97-61-37-48(89)23-25-52(61)65/h7-8,13-14,17-28,32-41,57-58,60,67-68,74,88-89H,9-12,15-16,29-31H2,1-6H3,(H,78,90)(H,79,81)(H,80,82)(H,83,93)(H,84,94)/t57-,58-,60?,67?,68?,74?/m0/s1
• InChIKey: NIZFVCASDIEMLK-JRDJUCTHSA-N
• XLogP: 13.63
• TPSA: 267.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1355.56
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[6-[5-[4-[3-[[2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoyl]amino]propyl]phenyl]thiophen-2-yl]-1-fluoro-3-[2-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[6-[5-[4-[3-[[2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoyl]amino]propyl]phenyl]thiophen-2-yl]-1-fluoro-3-[2-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]carbamate (CID 77105668) is methyl N-[1-[(2S)-2-[5-[6-[5-[4-[3-[[2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoyl]amino]propyl]phenyl]thiophen-2-yl]-1-fluoro-3-[2-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[6-[5-[4-[3-[[2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoyl]amino]propyl]phenyl]thiophen-2-yl]-1-fluoro-3-[2-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[6-[5-[4-[3-[[2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoyl]amino]propyl]phenyl]thiophen-2-yl]-1-fluoro-3-[2-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(-c4ccc(CCCNC(=O)c5ccccc5C5=C6C=CC(O)=CC6Oc6cc(O)ccc65)cc4)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[6-[5-[4-[3-[[2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoyl]amino]propyl]phenyl]thiophen-2-yl]-1-fluoro-3-[2-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NIZFVCASDIEMLK-JRDJUCTHSA-N. The full InChI is InChI=1S/C76H75FN10O11S/c1-40(2)67(83-75(93)95-5)72(91)85-30-10-15-57(85)69-79-38-54(81-69)44-21-26-56-46(32-44)34-59-66-53(77)33-45(55-39-80-70(82-55)58-16-11-31-86(58)73(92)68(41(3)4)84-76(94)96-6)35-62(66)98-74(87(56)59)64-28-27-63(99-64)43-19-17-42(18-20-43)12-9-29-78-71(90)50-14-8-7-13-49(50)65-51-24-22-47(88)36-60(51)97-61-37-48(89)23-25-52(61)65/h7-8,13-14,17-28,32-41,57-58,60,67-68,74,88-89H,9-12,15-16,29-31H2,1-6H3,(H,78,90)(H,79,81)(H,80,82)(H,83,93)(H,84,94)/t57-,58-,60?,67?,68?,74?/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[6-[5-[4-[3-[[2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoyl]amino]propyl]phenyl]thiophen-2-yl]-1-fluoro-3-[2-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[6-[5-[4-[3-[[2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoyl]amino]propyl]phenyl]thiophen-2-yl]-1-fluoro-3-[2-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1355.56 g/mol, XLogP of 13.63, 18 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[6-[5-[4-[3-[[2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoyl]amino]propyl]phenyl]thiophen-2-yl]-1-fluoro-3-[2-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77105668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).