methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3,4-dihydrochromen-6-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

C54H62FN9O8 — CID 139292510

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3,4-dihydrochromen-6-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)CCC(C)(C)O4)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/C54H62FN9O8/c1-28(2)45(60-52(67)69-7)49(65)62-19-9-11-39(62)47-56-26-36(58-47)30-13-15-38-34(21-30)24-41-44-35(55)23-33(25-43(44)71-51(64(38)41)32-14-16-42-31(22-32)17-18-54(5,6)72-42)37-27-57-48(59-37)40-12-10-20-63(40)50(66)46(29(3)4)61-53(68)70-8/h13-16,21-29,39-40,45-46,51H,9-12,17-20H2,1-8H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t39-,40-,45-,46-,51?/m0/s1
InChIKeyKQNGYWSRUOMMBY-YAAJHLMFSA-N
MW984.14 g/mol
LogP9.36
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3,4-dihydrochromen-6-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-(2,2-dimethyl-3,4-dihydrochromen-6-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 139292510) has the molecular formula C54H62FN9O8 and a molecular weight of 984.14 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3,4-dihydrochromen-6-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-(2,2-dimethyl-3,4-dihydrochromen-6-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 CID139292510
Molecular FormulaC54H62FN9O8
Molecular Weight984.14 g/mol
Exact Mass983.47
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3,4-dihydrochromen-6-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)CCC(C)(C)O4)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/C54H62FN9O8/c1-28(2)45(60-52(67)69-7)49(65)62-19-9-11-39(62)47-56-26-36(58-47)30-13-15-38-34(21-30)24-41-44-35(55)23-33(25-43(44)71-51(64(38)41)32-14-16-42-31(22-32)17-18-54(5,6)72-42)37-27-57-48(59-37)40-12-10-20-63(40)50(66)46(29(3)4)61-53(68)70-8/h13-16,21-29,39-40,45-46,51H,9-12,17-20H2,1-8H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t39-,40-,45-,46-,51?/m0/s1
InChIKeyKQNGYWSRUOMMBY-YAAJHLMFSA-N
XLogP9.36
TPSA198.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.14
LogP ≤ 59.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3,4-dihydrochromen-6-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

Related Compounds

CID 67683363
CID 67683363
CID 71661251
CID 71661251
CID 91936863
CID 91936863
CID 46932231
CID 46932231
CID 57330524
CID 57330524
CID 57339487
CID 57339487
CID 59610216
CID 59610216
CID 66555870
CID 66555870
CID 66556208
CID 66556208
CID 67681739
CID 67681739
CID 67681964
CID 67681964
CID 67682290
CID 67682290

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3,4-dihydrochromen-6-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-(2,2-dimethyl-3,4-dihydrochromen-6-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 139292510) is methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3,4-dihydrochromen-6-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-(2,2-dimethyl-3,4-dihydrochromen-6-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-(2,2-dimethyl-3,4-dihydrochromen-6-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)CCC(C)(C)O4)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-(2,2-dimethyl-3,4-dihydrochromen-6-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 KQNGYWSRUOMMBY-YAAJHLMFSA-N. The full InChI is InChI=1S/C54H62FN9O8/c1-28(2)45(60-52(67)69-7)49(65)62-19-9-11-39(62)47-56-26-36(58-47)30-13-15-38-34(21-30)24-41-44-35(55)23-33(25-43(44)71-51(64(38)41)32-14-16-42-31(22-32)17-18-54(5,6)72-42)37-27-57-48(59-37)40-12-10-20-63(40)50(66)46(29(3)4)61-53(68)70-8/h13-16,21-29,39-40,45-46,51H,9-12,17-20H2,1-8H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t39-,40-,45-,46-,51?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3,4-dihydrochromen-6-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-(2,2-dimethyl-3,4-dihydrochromen-6-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 984.14 g/mol, XLogP of 9.36, 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-(2,2-dimethyl-3,4-dihydrochromen-6-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 139292510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).