(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxy]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one

C127H138N18O7 — CID 123647363

IUPAC(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxy]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C)c6ccccc6)[nH]5)ccc4c3)cc2)C1.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(OCc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)cc2)C1.CC(C)[C@H](C)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4nc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](C)C(C)C)[nH]c6c5)ncc4c3)cc2[nH]1
InChIInChI=1S/C44H45N5O2.C42H48N8O2.C41H45N5O3/c1-28(2)43(50)48-21-7-11-40(48)38-25-37(26-45-38)32-15-13-31(14-16-32)33-17-18-35-24-36(20-19-34(35)23-33)39-27-46-42(47-39)41-12-8-22-49(41)44(51)29(3)30-9-5-4-6-10-30;1-23(2)25(5)41(51)49-17-7-9-36(49)39-45-32-15-12-28(20-34(32)47-39)27-11-14-31-30(19-27)22-43-38(44-31)29-13-16-33-35(21-29)48-40(46-33)37-10-8-18-50(37)42(52)26(6)24(3)4;1-27(2)40(47)45-21-7-11-37(45)35-23-33(24-42-35)31-17-19-34(20-18-31)49-26-29-13-15-32(16-14-29)36-25-43-39(44-36)38-12-8-22-46(38)41(48)28(3)30-9-5-4-6-10-30/h4-6,9-10,13-20,23-24,26-29,40-41H,7-8,11-12,21-22,25H2,1-3H3,(H,46,47);11-16,19-26,36-37H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,48);4-6,9-10,13-20,24-25,27-28,37-38H,7-8,11-12,21-23,26H2,1-3H3,(H,43,44)/t29-,40+,41+;25-,26-,36-,37-;28-,37+,38+/m101/s1
InChIKeyUOZPDAUZKSCKNY-NEAWLDNKSA-N
MW2028.62 g/mol
LogP25.78
Rot. Bonds26

About (2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxy]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one

(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxy]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 123647363) has the molecular formula C127H138N18O7 and a molecular weight of 2028.62 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxy]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxy]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID123647363
Molecular FormulaC127H138N18O7
Molecular Weight2028.62 g/mol
Exact Mass2027.10
IUPAC Name(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxy]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C)c6ccccc6)[nH]5)ccc4c3)cc2)C1.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(OCc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)cc2)C1.CC(C)[C@H](C)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4nc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](C)C(C)C)[nH]c6c5)ncc4c3)cc2[nH]1
InChIInChI=1S/C44H45N5O2.C42H48N8O2.C41H45N5O3/c1-28(2)43(50)48-21-7-11-40(48)38-25-37(26-45-38)32-15-13-31(14-16-32)33-17-18-35-24-36(20-19-34(35)23-33)39-27-46-42(47-39)41-12-8-22-49(41)44(51)29(3)30-9-5-4-6-10-30;1-23(2)25(5)41(51)49-17-7-9-36(49)39-45-32-15-12-28(20-34(32)47-39)27-11-14-31-30(19-27)22-43-38(44-31)29-13-16-33-35(21-29)48-40(46-33)37-10-8-18-50(37)42(52)26(6)24(3)4;1-27(2)40(47)45-21-7-11-37(45)35-23-33(24-42-35)31-17-19-34(20-18-31)49-26-29-13-15-32(16-14-29)36-25-43-39(44-36)38-12-8-22-46(38)41(48)28(3)30-9-5-4-6-10-30/h4-6,9-10,13-20,23-24,26-29,40-41H,7-8,11-12,21-22,25H2,1-3H3,(H,46,47);11-16,19-26,36-37H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,48);4-6,9-10,13-20,24-25,27-28,37-38H,7-8,11-12,21-23,26H2,1-3H3,(H,43,44)/t29-,40+,41+;25-,26-,36-,37-;28-,37+,38+/m101/s1
InChIKeyUOZPDAUZKSCKNY-NEAWLDNKSA-N
XLogP25.78
TPSA296.31 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002028.62
LogP ≤ 525.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxy]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

Velpatasvir
CID 67683363
Elbasvir
CID 71661251
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-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 57330524
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67681739
methyl {(2S)-1-[(2S,4S)-2-(5-{2-[(2S,4S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methyl butanoyl}-4-methoxymethylpyrrolidin-2-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl}-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
CID 67681964
methyl {(2S)-1-[(2S)-2-(5-{2-[(2S,4S)-4-ethoxy-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl}-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
CID 67682290
methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682380
methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682413
methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67682530
methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67682754
methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67682800
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682880

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxy]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxy]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 123647363) is (2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxy]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxy]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxy]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C)c6ccccc6)[nH]5)ccc4c3)cc2)C1.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(OCc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)cc2)C1.CC(C)[C@H](C)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4nc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](C)C(C)C)[nH]c6c5)ncc4c3)cc2[nH]1.
What is the InChIKey of (2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxy]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is UOZPDAUZKSCKNY-NEAWLDNKSA-N. The full InChI is InChI=1S/C44H45N5O2.C42H48N8O2.C41H45N5O3/c1-28(2)43(50)48-21-7-11-40(48)38-25-37(26-45-38)32-15-13-31(14-16-32)33-17-18-35-24-36(20-19-34(35)23-33)39-27-46-42(47-39)41-12-8-22-49(41)44(51)29(3)30-9-5-4-6-10-30;1-23(2)25(5)41(51)49-17-7-9-36(49)39-45-32-15-12-28(20-34(32)47-39)27-11-14-31-30(19-27)22-43-38(44-31)29-13-16-33-35(21-29)48-40(46-33)37-10-8-18-50(37)42(52)26(6)24(3)4;1-27(2)40(47)45-21-7-11-37(45)35-23-33(24-42-35)31-17-19-34(20-18-31)49-26-29-13-15-32(16-14-29)36-25-43-39(44-36)38-12-8-22-46(38)41(48)28(3)30-9-5-4-6-10-30/h4-6,9-10,13-20,23-24,26-29,40-41H,7-8,11-12,21-22,25H2,1-3H3,(H,46,47);11-16,19-26,36-37H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,48);4-6,9-10,13-20,24-25,27-28,37-38H,7-8,11-12,21-23,26H2,1-3H3,(H,43,44)/t29-,40+,41+;25-,26-,36-,37-;28-,37+,38+/m101/s1.
What are the key properties of (2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxy]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one?
(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxy]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 2028.62 g/mol, XLogP of 25.78, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxy]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 123647363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).