(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-oxazol-2-ylamino)butan-1-one

C90H100N20O6 — CID 137068410

IUPAC(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-oxazol-2-ylamino)butan-1-one
SMILESCC(C)[C@H](/N=C1\CC=CN1)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncco6)C(C)C)[nH]5)ccc4c3)cc2[nH]1.CC(C)[C@H](/N=C1\CC=CN1)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncco6)C(C)C)[nH]5)ccc4c3)cc2[nH]1
InChIInChI=1S/2C45H50N10O3/c2*1-26(2)39(52-38-10-5-17-46-38)43(56)55-20-7-9-37(55)42-49-33-16-15-31(24-34(33)50-42)29-11-12-30-23-32(14-13-28(30)22-29)35-25-48-41(51-35)36-8-6-19-54(36)44(57)40(27(3)4)53-45-47-18-21-58-45/h2*5,11-18,21-27,36-37,39-40H,6-10,19-20H2,1-4H3,(H,46,52)(H,47,53)(H,48,51)(H,49,50)/t2*36-,37-,39-,40-/m00/s1
InChIKeySHCJSUCEMZWTKW-NHOOENACSA-N
MW1557.92 g/mol
LogP16.31
Rot. Bonds22

About (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-oxazol-2-ylamino)butan-1-one

(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-oxazol-2-ylamino)butan-1-one (PubChem CID 137068410) has the molecular formula C90H100N20O6 and a molecular weight of 1557.92 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-oxazol-2-ylamino)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-oxazol-2-ylamino)butan-1-one
PubChem CID137068410
Molecular FormulaC90H100N20O6
Molecular Weight1557.92 g/mol
Exact Mass1556.81
IUPAC Name(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-oxazol-2-ylamino)butan-1-one
SMILESCC(C)[C@H](/N=C1\CC=CN1)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncco6)C(C)C)[nH]5)ccc4c3)cc2[nH]1.CC(C)[C@H](/N=C1\CC=CN1)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncco6)C(C)C)[nH]5)ccc4c3)cc2[nH]1
InChIInChI=1S/2C45H50N10O3/c2*1-26(2)39(52-38-10-5-17-46-38)43(56)55-20-7-9-37(55)42-49-33-16-15-31(24-34(33)50-42)29-11-12-30-23-32(14-13-28(30)22-29)35-25-48-41(51-35)36-8-6-19-54(36)44(57)40(27(3)4)53-45-47-18-21-58-45/h2*5,11-18,21-27,36-37,39-40H,6-10,19-20H2,1-4H3,(H,46,52)(H,47,53)(H,48,51)(H,49,50)/t2*36-,37-,39-,40-/m00/s1
InChIKeySHCJSUCEMZWTKW-NHOOENACSA-N
XLogP16.31
TPSA320.86 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001557.92
LogP ≤ 516.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-oxazol-2-ylamino)butan-1-one with MolForge

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Related Compounds

Ravidasvir
CID 52918888
C,C'-Dimethyl N,N'-(tricyclo(8.2.2.24,7)hexadeca-4,6,10,12,13,15-hexaene-5,11-diylbis(1H-benzimidazole-6,2-diyl((2S,3aS,7aS)-octahydro-1H-indole-2,1-diyl)((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis(carbamate)
CID 71474517
((S)-1-[(S)-2-[5-(4'-{2-[(S)-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-benzoimidazol-5-yl]-biphenyl-4-yl)-1H-imidazol-2-yl]-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 49868881
methyl N-[(2S)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 52950399
((S)-1-{(2S,4S)-2-[5-(4'-{2-[(2S,4S)-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-4-methyl-pyrrolidin-2-yl]-1H-imidazol-4-yl}-biphenyl-4-yl)-1H-benzoimidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 53389570
methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53390093
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53390385
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57816614
methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58427107
methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67505842
Methyl N-[(1S)-1-[[(2S)-2-[5-[4a(2)-[2-[(1R,3S,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-2-azabicyclo[2.2.1]hept-3-yl]-1H-benzimidazol-6-yl][1,1a(2)-biphenyl]-4-yl]-1H-imidazol-2-yl]-1-pyrrolidinyl]carbonyl]-2-methylpropyl]carbamate
CID 67506186
Methyl (S)-3-methyl-1-((1R,3S,4S)-3-(7-(4-(2-((S)-1-((S)-2-(methoxycarbonylamino)-3-met-hylbutanoyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)phenyl)-1H-naphtho[1,2-d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl)-1-oxobutan-2-ylcarbamate
CID 67681800

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-oxazol-2-ylamino)butan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-oxazol-2-ylamino)butan-1-one (CID 137068410) is (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-oxazol-2-ylamino)butan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-oxazol-2-ylamino)butan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-oxazol-2-ylamino)butan-1-one is CC(C)[C@H](/N=C1\CC=CN1)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncco6)C(C)C)[nH]5)ccc4c3)cc2[nH]1.CC(C)[C@H](/N=C1\CC=CN1)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncco6)C(C)C)[nH]5)ccc4c3)cc2[nH]1.
What is the InChIKey of (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-oxazol-2-ylamino)butan-1-one?
The InChIKey is SHCJSUCEMZWTKW-NHOOENACSA-N. The full InChI is InChI=1S/2C45H50N10O3/c2*1-26(2)39(52-38-10-5-17-46-38)43(56)55-20-7-9-37(55)42-49-33-16-15-31(24-34(33)50-42)29-11-12-30-23-32(14-13-28(30)22-29)35-25-48-41(51-35)36-8-6-19-54(36)44(57)40(27(3)4)53-45-47-18-21-58-45/h2*5,11-18,21-27,36-37,39-40H,6-10,19-20H2,1-4H3,(H,46,52)(H,47,53)(H,48,51)(H,49,50)/t2*36-,37-,39-,40-/m00/s1.
What are the key properties of (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-oxazol-2-ylamino)butan-1-one?
(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-oxazol-2-ylamino)butan-1-one has a molecular weight of 1557.92 g/mol, XLogP of 16.31, 22 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-oxazol-2-ylamino)butan-1-one is sourced from PubChem (CID 137068410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).