2-amino-1-[2-[5-[10-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-ol

C42H57N9O3 — CID 123747811

IUPAC2-amino-1-[2-[5-[10-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-ol
SMILESCCC(C)C(N)C(O)N1CCCC1c1ncc(-c2ccc3c(c2)OC(CC)n2c-3cc3cc(-c4cnc(C5CCCN5C(O)C(N)C(C)C)[nH]4)ccc32)[nH]1
InChIInChI=1S/C42H57N9O3/c1-6-24(5)38(44)42(53)50-17-9-11-33(50)40-46-22-30(48-40)26-12-14-28-34-19-27-18-25(13-15-31(27)51(34)36(7-2)54-35(28)20-26)29-21-45-39(47-29)32-10-8-16-49(32)41(52)37(43)23(3)4/h12-15,18-24,32-33,36-38,41-42,52-53H,6-11,16-17,43-44H2,1-5H3,(H,45,47)(H,46,48)
InChIKeyPUZCWXOEOWJGJJ-UHFFFAOYSA-N
MW735.98 g/mol
LogP6.66
Rot. Bonds12

About 2-amino-1-[2-[5-[10-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-ol

2-amino-1-[2-[5-[10-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-ol (PubChem CID 123747811) has the molecular formula C42H57N9O3 and a molecular weight of 735.98 g/mol. Its IUPAC name is 2-amino-1-[2-[5-[10-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-ol.

Molecular Properties

Compound Name2-amino-1-[2-[5-[10-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-ol
PubChem CID123747811
Molecular FormulaC42H57N9O3
Molecular Weight735.98 g/mol
Exact Mass735.46
IUPAC Name2-amino-1-[2-[5-[10-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-ol
SMILESCCC(C)C(N)C(O)N1CCCC1c1ncc(-c2ccc3c(c2)OC(CC)n2c-3cc3cc(-c4cnc(C5CCCN5C(O)C(N)C(C)C)[nH]4)ccc32)[nH]1
InChIInChI=1S/C42H57N9O3/c1-6-24(5)38(44)42(53)50-17-9-11-33(50)40-46-22-30(48-40)26-12-14-28-34-19-27-18-25(13-15-31(27)51(34)36(7-2)54-35(28)20-26)29-21-45-39(47-29)32-10-8-16-49(32)41(52)37(43)23(3)4/h12-15,18-24,32-33,36-38,41-42,52-53H,6-11,16-17,43-44H2,1-5H3,(H,45,47)(H,46,48)
InChIKeyPUZCWXOEOWJGJJ-UHFFFAOYSA-N
XLogP6.66
TPSA170.50 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.98
LogP ≤ 56.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-amino-1-[2-[5-[10-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-ol with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[6-ethyl-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 56952147
[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-hydroxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 66837444
[(2S)-2-[2-[5-[(6S)-3-[2-[1-[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutanoyl]carbamic acid
CID 121437253
methyl N-[(2S)-1-[(2S)-2-[5-[6-hexyl-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 127043338
methyl N-[(2R)-1-[(2S)-2-[5-[6-(3-ethoxyphenyl)-3-[2-[(2S)-1-[(2R)-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 56952367
methyl N-[1-[2-[5-[6-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-[1-[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 123638651
methyl N-[(2S)-1-[(2S)-2-[5-[6-cyclopentyl-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 57331100
methyl N-[1-[(2S)-2-[5-[3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-phenylphenyl)-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 88577984
2-[[hydroxy(methoxy)methyl]amino]-1-[2-[5-[3-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-methoxy-3-(methylamino)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 123176923
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-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 122523228
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-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 168830190
methyl N-[1-[2-[[5-[10-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123655570

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[5-[10-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-ol?
The IUPAC name of 2-amino-1-[2-[5-[10-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-ol (CID 123747811) is 2-amino-1-[2-[5-[10-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-ol.
What is the SMILES notation for 2-amino-1-[2-[5-[10-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-ol?
The canonical SMILES for 2-amino-1-[2-[5-[10-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-ol is CCC(C)C(N)C(O)N1CCCC1c1ncc(-c2ccc3c(c2)OC(CC)n2c-3cc3cc(-c4cnc(C5CCCN5C(O)C(N)C(C)C)[nH]4)ccc32)[nH]1.
What is the InChIKey of 2-amino-1-[2-[5-[10-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-ol?
The InChIKey is PUZCWXOEOWJGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N9O3/c1-6-24(5)38(44)42(53)50-17-9-11-33(50)40-46-22-30(48-40)26-12-14-28-34-19-27-18-25(13-15-31(27)51(34)36(7-2)54-35(28)20-26)29-21-45-39(47-29)32-10-8-16-49(32)41(52)37(43)23(3)4/h12-15,18-24,32-33,36-38,41-42,52-53H,6-11,16-17,43-44H2,1-5H3,(H,45,47)(H,46,48).
What are the key properties of 2-amino-1-[2-[5-[10-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-ol?
2-amino-1-[2-[5-[10-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-ol has a molecular weight of 735.98 g/mol, XLogP of 6.66, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[5-[10-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-ol is sourced from PubChem (CID 123747811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).