methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H58N10O8 — CID 127049255

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)c1cccc(C2Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4n32)c1
InChIInChI=1S/C51H58N10O8/c1-27(2)42(57-50(65)67-6)47(63)59-19-9-13-38(59)44-53-25-35(55-44)29-16-18-37-33(21-29)23-40-34-17-15-30(24-41(34)69-49(61(37)40)32-12-8-11-31(22-32)46(62)52-5)36-26-54-45(56-36)39-14-10-20-60(39)48(64)43(28(3)4)58-51(66)68-7/h8,11-12,15-18,21-28,38-39,42-43,49H,9-10,13-14,19-20H2,1-7H3,(H,52,62)(H,53,55)(H,54,56)(H,57,65)(H,58,66)/t38-,39-,42-,43-,49?/m0/s1
InChIKeyWEUZGCHKQSRQNH-CQDLGWRRSA-N
MW939.09 g/mol
LogP7.48
Rot. Bonds12

About methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-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-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-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 127049255) has the molecular formula C51H58N10O8 and a molecular weight of 939.09 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-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-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-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 CID127049255
Molecular FormulaC51H58N10O8
Molecular Weight939.09 g/mol
Exact Mass938.44
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)c1cccc(C2Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4n32)c1
InChIInChI=1S/C51H58N10O8/c1-27(2)42(57-50(65)67-6)47(63)59-19-9-13-38(59)44-53-25-35(55-44)29-16-18-37-33(21-29)23-40-34-17-15-30(24-41(34)69-49(61(37)40)32-12-8-11-31(22-32)46(62)52-5)36-26-54-45(56-36)39-14-10-20-60(39)48(64)43(28(3)4)58-51(66)68-7/h8,11-12,15-18,21-28,38-39,42-43,49H,9-10,13-14,19-20H2,1-7H3,(H,52,62)(H,53,55)(H,54,56)(H,57,65)(H,58,66)/t38-,39-,42-,43-,49?/m0/s1
InChIKeyWEUZGCHKQSRQNH-CQDLGWRRSA-N
XLogP7.48
TPSA217.90 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.09
LogP ≤ 57.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-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-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-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-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-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 127049255) is methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-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-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-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-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-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 CNC(=O)c1cccc(C2Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4n32)c1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-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 WEUZGCHKQSRQNH-CQDLGWRRSA-N. The full InChI is InChI=1S/C51H58N10O8/c1-27(2)42(57-50(65)67-6)47(63)59-19-9-13-38(59)44-53-25-35(55-44)29-16-18-37-33(21-29)23-40-34-17-15-30(24-41(34)69-49(61(37)40)32-12-8-11-31(22-32)46(62)52-5)36-26-54-45(56-36)39-14-10-20-60(39)48(64)43(28(3)4)58-51(66)68-7/h8,11-12,15-18,21-28,38-39,42-43,49H,9-10,13-14,19-20H2,1-7H3,(H,52,62)(H,53,55)(H,54,56)(H,57,65)(H,58,66)/t38-,39-,42-,43-,49?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-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-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-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 939.09 g/mol, XLogP of 7.48, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-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 127049255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).