methyl N-[(2S)-1-[(2S,4R)-2-[2-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-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-5-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H53F2N9O7S — CID 122527550

IUPACmethyl N-[(2S)-1-[(2S,4R)-2-[2-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-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-5-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1cnc(-c2ccc3c(c2)cc2n3C(c3cc4ccccc4s3)Oc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)C(C)C
InChIInChI=1S/C51H53F2N9O7S/c1-25(2)43(58-50(65)67-5)47(63)60-23-31(52)19-38(60)35-22-54-45(57-35)29-12-14-36-30(15-29)16-37-33-13-11-27(17-40(33)69-49(62(36)37)42-18-28-9-7-8-10-41(28)70-42)34-21-55-46(56-34)39-20-32(53)24-61(39)48(64)44(26(3)4)59-51(66)68-6/h7-18,21-22,25-26,31-32,38-39,43-44,49H,19-20,23-24H2,1-6H3,(H,54,57)(H,55,56)(H,58,65)(H,59,66)/t31-,32-,38+,39+,43+,44+,49?/m1/s1
InChIKeyASQPKCPFEHXGHP-HDFVANOWSA-N
MW974.10 g/mol
LogP9.23
Rot. Bonds11

About methyl N-[(2S)-1-[(2S,4R)-2-[2-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-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-5-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-2-[2-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-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-5-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 122527550) has the molecular formula C51H53F2N9O7S and a molecular weight of 974.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-2-[2-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-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-5-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4R)-2-[2-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-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-5-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID122527550
Molecular FormulaC51H53F2N9O7S
Molecular Weight974.10 g/mol
Exact Mass973.38
IUPAC Namemethyl N-[(2S)-1-[(2S,4R)-2-[2-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-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-5-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1cnc(-c2ccc3c(c2)cc2n3C(c3cc4ccccc4s3)Oc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)C(C)C
InChIInChI=1S/C51H53F2N9O7S/c1-25(2)43(58-50(65)67-5)47(63)60-23-31(52)19-38(60)35-22-54-45(57-35)29-12-14-36-30(15-29)16-37-33-13-11-27(17-40(33)69-49(62(36)37)42-18-28-9-7-8-10-41(28)70-42)34-21-55-46(56-34)39-20-32(53)24-61(39)48(64)44(26(3)4)59-51(66)68-6/h7-18,21-22,25-26,31-32,38-39,43-44,49H,19-20,23-24H2,1-6H3,(H,54,57)(H,55,56)(H,58,65)(H,59,66)/t31-,32-,38+,39+,43+,44+,49?/m1/s1
InChIKeyASQPKCPFEHXGHP-HDFVANOWSA-N
XLogP9.23
TPSA188.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.10
LogP ≤ 59.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S,4R)-2-[2-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-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-5-yl]-4-fluoropyrrolidin-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,4R)-2-[2-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-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-5-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[2-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-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-5-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 122527550) is methyl N-[(2S)-1-[(2S,4R)-2-[2-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-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-5-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-2-[2-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-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-5-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-2-[2-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-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-5-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1cnc(-c2ccc3c(c2)cc2n3C(c3cc4ccccc4s3)Oc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-2-[2-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-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-5-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ASQPKCPFEHXGHP-HDFVANOWSA-N. The full InChI is InChI=1S/C51H53F2N9O7S/c1-25(2)43(58-50(65)67-5)47(63)60-23-31(52)19-38(60)35-22-54-45(57-35)29-12-14-36-30(15-29)16-37-33-13-11-27(17-40(33)69-49(62(36)37)42-18-28-9-7-8-10-41(28)70-42)34-21-55-46(56-34)39-20-32(53)24-61(39)48(64)44(26(3)4)59-51(66)68-6/h7-18,21-22,25-26,31-32,38-39,43-44,49H,19-20,23-24H2,1-6H3,(H,54,57)(H,55,56)(H,58,65)(H,59,66)/t31-,32-,38+,39+,43+,44+,49?/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4R)-2-[2-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-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-5-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4R)-2-[2-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-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-5-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 974.10 g/mol, XLogP of 9.23, 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,4R)-2-[2-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-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-5-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122527550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).