methyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluoro-2,3-dihydrochromen-7-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]-3-methyl-1-oxobutan-2-yl]carbamate

C52H56F3N9O8 — CID 139292893

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluoro-2,3-dihydrochromen-7-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]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc4c(c2)OCCC4(F)F)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C52H56F3N9O8/c1-26(2)43(60-50(67)69-5)47(65)62-16-7-9-37(62)45-56-24-34(58-45)28-12-14-36-31(19-28)21-39-42-33(53)20-30(23-41(42)72-49(64(36)39)29-11-13-32-40(22-29)71-18-15-52(32,54)55)35-25-57-46(59-35)38-10-8-17-63(38)48(66)44(27(3)4)61-51(68)70-6/h11-14,19-27,37-38,43-44,49H,7-10,15-18H2,1-6H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t37-,38-,43-,44-,49?/m0/s1
InChIKeyIUJSXSUBKRGDND-GDFUTXNQSA-N
MW992.07 g/mol
LogP9.13
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluoro-2,3-dihydrochromen-7-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]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluoro-2,3-dihydrochromen-7-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]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 139292893) has the molecular formula C52H56F3N9O8 and a molecular weight of 992.07 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluoro-2,3-dihydrochromen-7-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]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluoro-2,3-dihydrochromen-7-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]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID139292893
Molecular FormulaC52H56F3N9O8
Molecular Weight992.07 g/mol
Exact Mass991.42
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluoro-2,3-dihydrochromen-7-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]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc4c(c2)OCCC4(F)F)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C52H56F3N9O8/c1-26(2)43(60-50(67)69-5)47(65)62-16-7-9-37(62)45-56-24-34(58-45)28-12-14-36-31(19-28)21-39-42-33(53)20-30(23-41(42)72-49(64(36)39)29-11-13-32-40(22-29)71-18-15-52(32,54)55)35-25-57-46(59-35)38-10-8-17-63(38)48(66)44(27(3)4)61-51(68)70-6/h11-14,19-27,37-38,43-44,49H,7-10,15-18H2,1-6H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t37-,38-,43-,44-,49?/m0/s1
InChIKeyIUJSXSUBKRGDND-GDFUTXNQSA-N
XLogP9.13
TPSA198.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.07
LogP ≤ 59.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluoro-2,3-dihydrochromen-7-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]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluoro-2,3-dihydrochromen-7-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]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluoro-2,3-dihydrochromen-7-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]-3-methyl-1-oxobutan-2-yl]carbamate (CID 139292893) is methyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluoro-2,3-dihydrochromen-7-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]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluoro-2,3-dihydrochromen-7-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]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluoro-2,3-dihydrochromen-7-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]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc4c(c2)OCCC4(F)F)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluoro-2,3-dihydrochromen-7-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]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IUJSXSUBKRGDND-GDFUTXNQSA-N. The full InChI is InChI=1S/C52H56F3N9O8/c1-26(2)43(60-50(67)69-5)47(65)62-16-7-9-37(62)45-56-24-34(58-45)28-12-14-36-31(19-28)21-39-42-33(53)20-30(23-41(42)72-49(64(36)39)29-11-13-32-40(22-29)71-18-15-52(32,54)55)35-25-57-46(59-35)38-10-8-17-63(38)48(66)44(27(3)4)61-51(68)70-6/h11-14,19-27,37-38,43-44,49H,7-10,15-18H2,1-6H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t37-,38-,43-,44-,49?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluoro-2,3-dihydrochromen-7-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]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluoro-2,3-dihydrochromen-7-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]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 992.07 g/mol, XLogP of 9.13, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluoro-2,3-dihydrochromen-7-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]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139292893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).