methyl N-[1-[2-[4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carbonyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C55H69F3N10O9 — CID 123531114

IUPACmethyl N-[1-[2-[4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carbonyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1C(c2ncc(-c3ccc(-c4ccc(C(=O)Nc5ccc(N6CCN(C(=O)C7(C)CCCN7C(=O)C(NC(=O)OC)C(C)C)CC6C)nc5)cc4OC(F)(F)F)cc3)[nH]2)CC2CCCCC21)C(C)C
InChIInChI=1S/C55H69F3N10O9/c1-31(2)45(63-52(73)75-7)49(70)67-23-11-22-54(67,6)51(72)65-24-25-66(33(5)30-65)44-21-19-38(28-59-44)61-48(69)37-18-20-39(43(27-37)77-55(56,57)58)34-14-16-35(17-15-34)40-29-60-47(62-40)42-26-36-12-9-10-13-41(36)68(42)50(71)46(32(3)4)64-53(74)76-8/h14-21,27-29,31-33,36,41-42,45-46H,9-13,22-26,30H2,1-8H3,(H,60,62)(H,61,69)(H,63,73)(H,64,74)
InChIKeySTPSHYVCKTVOIY-UHFFFAOYSA-N
MW1071.21 g/mol
LogP8.30
Rot. Bonds14

About methyl N-[1-[2-[4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carbonyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carbonyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123531114) has the molecular formula C55H69F3N10O9 and a molecular weight of 1071.21 g/mol. Its IUPAC name is methyl N-[1-[2-[4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carbonyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carbonyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID123531114
Molecular FormulaC55H69F3N10O9
Molecular Weight1071.21 g/mol
Exact Mass1070.52
IUPAC Namemethyl N-[1-[2-[4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carbonyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1C(c2ncc(-c3ccc(-c4ccc(C(=O)Nc5ccc(N6CCN(C(=O)C7(C)CCCN7C(=O)C(NC(=O)OC)C(C)C)CC6C)nc5)cc4OC(F)(F)F)cc3)[nH]2)CC2CCCCC21)C(C)C
InChIInChI=1S/C55H69F3N10O9/c1-31(2)45(63-52(73)75-7)49(70)67-23-11-22-54(67,6)51(72)65-24-25-66(33(5)30-65)44-21-19-38(28-59-44)61-48(69)37-18-20-39(43(27-37)77-55(56,57)58)34-14-16-35(17-15-34)40-29-60-47(62-40)42-26-36-12-9-10-13-41(36)68(42)50(71)46(32(3)4)64-53(74)76-8/h14-21,27-29,31-33,36,41-42,45-46H,9-13,22-26,30H2,1-8H3,(H,60,62)(H,61,69)(H,63,73)(H,64,74)
InChIKeySTPSHYVCKTVOIY-UHFFFAOYSA-N
XLogP8.30
TPSA220.73 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.21
LogP ≤ 58.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl N-[1-[2-[4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carbonyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
methyl N-[(1S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 59610884
methyl N-[(1R)-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682300
methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67683227
methyl N-[(1S)-1-[(2S)-2-[5-[2-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxo-xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 68066786
methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 89935381
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118183876
methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138606302
methyl N-[(1S)-2-[(2S,4R)-4-fluoro-2-[5-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 141658283
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
methyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(dimethylcarbamoyl)phenyl]-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 127049571
methyl N-[(2S)-1-[(2S)-2-[5-[6-(3-carbamoylphenyl)-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 127050117

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carbonyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carbonyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123531114) is methyl N-[1-[2-[4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carbonyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carbonyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carbonyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C(c2ncc(-c3ccc(-c4ccc(C(=O)Nc5ccc(N6CCN(C(=O)C7(C)CCCN7C(=O)C(NC(=O)OC)C(C)C)CC6C)nc5)cc4OC(F)(F)F)cc3)[nH]2)CC2CCCCC21)C(C)C.
What is the InChIKey of methyl N-[1-[2-[4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carbonyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is STPSHYVCKTVOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H69F3N10O9/c1-31(2)45(63-52(73)75-7)49(70)67-23-11-22-54(67,6)51(72)65-24-25-66(33(5)30-65)44-21-19-38(28-59-44)61-48(69)37-18-20-39(43(27-37)77-55(56,57)58)34-14-16-35(17-15-34)40-29-60-47(62-40)42-26-36-12-9-10-13-41(36)68(42)50(71)46(32(3)4)64-53(74)76-8/h14-21,27-29,31-33,36,41-42,45-46H,9-13,22-26,30H2,1-8H3,(H,60,62)(H,61,69)(H,63,73)(H,64,74).
What are the key properties of methyl N-[1-[2-[4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carbonyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carbonyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1071.21 g/mol, XLogP of 8.30, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carbonyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123531114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).