methyl N-[(2S)-1-[(2S)-2-[5-[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-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H54FN9O7S — CID 122527631

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[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-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-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/C51H54FN9O7S/c1-26(2)43(57-50(64)66-5)47(62)59-17-9-11-37(59)45-53-23-34(55-45)28-14-16-36-31(18-28)19-38-33-15-13-29(20-40(33)68-49(61(36)38)42-21-30-10-7-8-12-41(30)69-42)35-24-54-46(56-35)39-22-32(52)25-60(39)48(63)44(27(3)4)58-51(65)67-6/h7-8,10,12-16,18-21,23-24,26-27,32,37,39,43-44,49H,9,11,17,22,25H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t32-,37+,39+,43+,44+,49?/m1/s1
InChIKeySYUXYHLOIVTEGM-RBKYBUCASA-N
MW956.11 g/mol
LogP9.28
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[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-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[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-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 122527631) has the molecular formula C51H54FN9O7S and a molecular weight of 956.11 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[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-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[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-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID122527631
Molecular FormulaC51H54FN9O7S
Molecular Weight956.11 g/mol
Exact Mass955.39
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[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-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-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/C51H54FN9O7S/c1-26(2)43(57-50(64)66-5)47(62)59-17-9-11-37(59)45-53-23-34(55-45)28-14-16-36-31(18-28)19-38-33-15-13-29(20-40(33)68-49(61(36)38)42-21-30-10-7-8-12-41(30)69-42)35-24-54-46(56-35)39-22-32(52)25-60(39)48(63)44(27(3)4)58-51(65)67-6/h7-8,10,12-16,18-21,23-24,26-27,32,37,39,43-44,49H,9,11,17,22,25H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t32-,37+,39+,43+,44+,49?/m1/s1
InChIKeySYUXYHLOIVTEGM-RBKYBUCASA-N
XLogP9.28
TPSA188.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.11
LogP ≤ 59.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[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-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[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-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[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-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 122527631) is methyl N-[(2S)-1-[(2S)-2-[5-[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-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-(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-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[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-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-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)-2-[5-[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-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SYUXYHLOIVTEGM-RBKYBUCASA-N. The full InChI is InChI=1S/C51H54FN9O7S/c1-26(2)43(57-50(64)66-5)47(62)59-17-9-11-37(59)45-53-23-34(55-45)28-14-16-36-31(18-28)19-38-33-15-13-29(20-40(33)68-49(61(36)38)42-21-30-10-7-8-12-41(30)69-42)35-24-54-46(56-35)39-22-32(52)25-60(39)48(63)44(27(3)4)58-51(65)67-6/h7-8,10,12-16,18-21,23-24,26-27,32,37,39,43-44,49H,9,11,17,22,25H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t32-,37+,39+,43+,44+,49?/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[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-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[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-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 956.11 g/mol, XLogP of 9.28, 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-(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-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122527631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).