methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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

C51H58FN9O7S — CID 76955742

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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(c2ccc(CC4CC4)s2)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/C51H58FN9O7S/c1-26(2)43(57-50(64)66-5)47(62)59-17-7-9-37(59)45-53-24-34(55-45)29-13-15-36-31(20-29)22-39-42-33(52)21-30(23-40(42)68-49(61(36)39)41-16-14-32(69-41)19-28-11-12-28)35-25-54-46(56-35)38-10-8-18-60(38)48(63)44(27(3)4)58-51(65)67-6/h13-16,20-28,37-38,43-44,49H,7-12,17-19H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t37-,38-,43-,44-,49?/m0/s1
InChIKeyNZNKVJVKBAFNGU-GDFUTXNQSA-N
MW960.15 g/mol
LogP9.27
Rot. Bonds13

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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-[5-(cyclopropylmethyl)thiophen-2-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 76955742) has the molecular formula C51H58FN9O7S and a molecular weight of 960.15 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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-[5-(cyclopropylmethyl)thiophen-2-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 CID76955742
Molecular FormulaC51H58FN9O7S
Molecular Weight960.15 g/mol
Exact Mass959.42
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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(c2ccc(CC4CC4)s2)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/C51H58FN9O7S/c1-26(2)43(57-50(64)66-5)47(62)59-17-7-9-37(59)45-53-24-34(55-45)29-13-15-36-31(20-29)22-39-42-33(52)21-30(23-40(42)68-49(61(36)39)41-16-14-32(69-41)19-28-11-12-28)35-25-54-46(56-35)38-10-8-18-60(38)48(63)44(27(3)4)58-51(65)67-6/h13-16,20-28,37-38,43-44,49H,7-12,17-19H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t37-,38-,43-,44-,49?/m0/s1
InChIKeyNZNKVJVKBAFNGU-GDFUTXNQSA-N
XLogP9.27
TPSA188.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.15
LogP ≤ 59.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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-[5-(cyclopropylmethyl)thiophen-2-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 76955742) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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-[5-(cyclopropylmethyl)thiophen-2-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-[5-(cyclopropylmethyl)thiophen-2-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(c2ccc(CC4CC4)s2)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-[5-(cyclopropylmethyl)thiophen-2-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 NZNKVJVKBAFNGU-GDFUTXNQSA-N. The full InChI is InChI=1S/C51H58FN9O7S/c1-26(2)43(57-50(64)66-5)47(62)59-17-7-9-37(59)45-53-24-34(55-45)29-13-15-36-31(20-29)22-39-42-33(52)21-30(23-40(42)68-49(61(36)39)41-16-14-32(69-41)19-28-11-12-28)35-25-54-46(56-35)38-10-8-18-60(38)48(63)44(27(3)4)58-51(65)67-6/h13-16,20-28,37-38,43-44,49H,7-12,17-19H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t37-,38-,43-,44-,49?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-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-[5-(cyclopropylmethyl)thiophen-2-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 960.15 g/mol, XLogP of 9.27, 13 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-[5-(cyclopropylmethyl)thiophen-2-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 76955742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).