(3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide

C122H175N21O15 — CID 158237314

IUPAC(3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)NCc1ccc(C)cc1)CN2C(=O)NC)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)N[C@@H]1CCCc3ccccc31)CN2C(=O)NC)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)N[C@@H]1CCCc3ccccc31)CN2c1ncccn1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)Nc1cccc3ccccc13)CN2C(=O)NC)C(C)(C)C
InChIInChI=1S/C34H46N6O3.C30H45N5O4.C30H41N5O4.C28H43N5O4/c1-3-22(2)31(41)38-29(24-12-5-4-6-13-24)33(43)39-20-17-28-30(39)26(21-40(28)34-35-18-10-19-36-34)32(42)37-27-16-9-14-23-11-7-8-15-25(23)27;2*1-7-18(2)26(36)33-25(30(3,4)5)28(38)34-16-15-23-24(34)21(17-35(23)29(39)31-6)27(37)32-22-14-10-12-19-11-8-9-13-20(19)22;1-8-18(3)24(34)31-23(28(4,5)6)26(36)32-14-13-21-22(32)20(16-33(21)27(37)29-7)25(35)30-15-19-11-9-17(2)10-12-19/h7-8,10-11,15,18-19,22,24,26-30H,3-6,9,12-14,16-17,20-21H2,1-2H3,(H,37,42)(H,38,41);8-9,11,13,18,21-25H,7,10,12,14-17H2,1-6H3,(H,31,39)(H,32,37)(H,33,36);8-14,18,21,23-25H,7,15-17H2,1-6H3,(H,31,39)(H,32,37)(H,33,36);9-12,18,20-23H,8,13-16H2,1-7H3,(H,29,37)(H,30,35)(H,31,34)/t22-,26+,27-,28-,29+,30-;18-,21+,22-,23-,24-,25-;18-,21+,23-,24-,25-;18-,20+,21-,22-,23-/m1111/s1
InChIKeyGFCVMLLPZZMOOH-DJZZDJSDSA-N
MW2175.87 g/mol
LogP13.21
Rot. Bonds27

About (3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide

(3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide (PubChem CID 158237314) has the molecular formula C122H175N21O15 and a molecular weight of 2175.87 g/mol. Its IUPAC name is (3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide.

Molecular Properties

Compound Name(3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide
PubChem CID158237314
Molecular FormulaC122H175N21O15
Molecular Weight2175.87 g/mol
Exact Mass2174.36
IUPAC Name(3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)NCc1ccc(C)cc1)CN2C(=O)NC)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)N[C@@H]1CCCc3ccccc31)CN2C(=O)NC)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)N[C@@H]1CCCc3ccccc31)CN2c1ncccn1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)Nc1cccc3ccccc13)CN2C(=O)NC)C(C)(C)C
InChIInChI=1S/C34H46N6O3.C30H45N5O4.C30H41N5O4.C28H43N5O4/c1-3-22(2)31(41)38-29(24-12-5-4-6-13-24)33(43)39-20-17-28-30(39)26(21-40(28)34-35-18-10-19-36-34)32(42)37-27-16-9-14-23-11-7-8-15-25(23)27;2*1-7-18(2)26(36)33-25(30(3,4)5)28(38)34-16-15-23-24(34)21(17-35(23)29(39)31-6)27(37)32-22-14-10-12-19-11-8-9-13-20(19)22;1-8-18(3)24(34)31-23(28(4,5)6)26(36)32-14-13-21-22(32)20(16-33(21)27(37)29-7)25(35)30-15-19-11-9-17(2)10-12-19/h7-8,10-11,15,18-19,22,24,26-30H,3-6,9,12-14,16-17,20-21H2,1-2H3,(H,37,42)(H,38,41);8-9,11,13,18,21-25H,7,10,12,14-17H2,1-6H3,(H,31,39)(H,32,37)(H,33,36);8-14,18,21,23-25H,7,15-17H2,1-6H3,(H,31,39)(H,32,37)(H,33,36);9-12,18,20-23H,8,13-16H2,1-7H3,(H,29,37)(H,30,35)(H,31,34)/t22-,26+,27-,28-,29+,30-;18-,21+,22-,23-,24-,25-;18-,21+,23-,24-,25-;18-,20+,21-,22-,23-/m1111/s1
InChIKeyGFCVMLLPZZMOOH-DJZZDJSDSA-N
XLogP13.21
TPSA440.08 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002175.87
LogP ≤ 513.21
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Analyze (3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;methane
CID 162240623
1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide
CID 75301002
(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-5-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
CID 159672827
tert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 67476417
[1-[[3,3-dimethyl-1-[6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 160829344
(2R)-N-[(1S)-2-[(3aR,6S,6aR)-6-(3,3-diphenylpropanoyl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(3aR,6S,6aR)-6-[3-(4-methylphenyl)propanoyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(3aR,6S,6aR)-4-methylsulfonyl-6-(3-phenylpropanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(3aR,6S,6aR)-4-methylsulfonyl-6-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
CID 158143991
tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-(naphthalen-1-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67476423
benzyl N-[2-[(3aR,6S,6aR)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(naphthalen-1-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate
CID 70825295
(3S,8aS)-N-benzyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;bis((3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-N-(4-methylphenyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide);(3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 160899574
(2S,4S)-4-[[4-[[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]amino]methyl]phenyl]methylamino]-1-[(3S)-4,4-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]pent-1-en-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 145496593
(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 134509592
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[2-[4-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 143537781

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide?
The IUPAC name of (3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide (CID 158237314) is (3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide.
What is the SMILES notation for (3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide?
The canonical SMILES for (3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)NCc1ccc(C)cc1)CN2C(=O)NC)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)N[C@@H]1CCCc3ccccc31)CN2C(=O)NC)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)N[C@@H]1CCCc3ccccc31)CN2c1ncccn1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)Nc1cccc3ccccc13)CN2C(=O)NC)C(C)(C)C.
What is the InChIKey of (3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide?
The InChIKey is GFCVMLLPZZMOOH-DJZZDJSDSA-N. The full InChI is InChI=1S/C34H46N6O3.C30H45N5O4.C30H41N5O4.C28H43N5O4/c1-3-22(2)31(41)38-29(24-12-5-4-6-13-24)33(43)39-20-17-28-30(39)26(21-40(28)34-35-18-10-19-36-34)32(42)37-27-16-9-14-23-11-7-8-15-25(23)27;2*1-7-18(2)26(36)33-25(30(3,4)5)28(38)34-16-15-23-24(34)21(17-35(23)29(39)31-6)27(37)32-22-14-10-12-19-11-8-9-13-20(19)22;1-8-18(3)24(34)31-23(28(4,5)6)26(36)32-14-13-21-22(32)20(16-33(21)27(37)29-7)25(35)30-15-19-11-9-17(2)10-12-19/h7-8,10-11,15,18-19,22,24,26-30H,3-6,9,12-14,16-17,20-21H2,1-2H3,(H,37,42)(H,38,41);8-9,11,13,18,21-25H,7,10,12,14-17H2,1-6H3,(H,31,39)(H,32,37)(H,33,36);8-14,18,21,23-25H,7,15-17H2,1-6H3,(H,31,39)(H,32,37)(H,33,36);9-12,18,20-23H,8,13-16H2,1-7H3,(H,29,37)(H,30,35)(H,31,34)/t22-,26+,27-,28-,29+,30-;18-,21+,22-,23-,24-,25-;18-,21+,23-,24-,25-;18-,20+,21-,22-,23-/m1111/s1.
What are the key properties of (3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide?
(3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide has a molecular weight of 2175.87 g/mol, XLogP of 13.21, 27 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide is sourced from PubChem (CID 158237314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).