(2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C148H216N22O10 — CID 159836955

IUPAC(2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCC[C@@H](C)C(=O)N[C@@H](CC)C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2C1CCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2C1CCCC1)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2C1CCCC1)C(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2C1CCCC1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2NC[C@H](c3c[nH]c4ccccc34)[C@H]21)C1CCCCC1
InChIInChI=1S/C32H47N5O2.C31H46N4O2.C30H44N4O2.C29H42N4O2.C26H37N5O2/c1-20-13-14-24-25(18-34-27(24)17-20)26-19-37(23-11-7-8-12-23)28-15-16-36(30(26)28)32(39)29(22-9-5-4-6-10-22)35-31(38)21(2)33-3;1-7-20(3)29(36)33-28(31(4,5)6)30(37)34-15-14-26-27(34)24(18-35(26)21-10-8-9-11-21)23-17-32-25-16-19(2)12-13-22(23)25;1-6-20(5)29(35)32-27(18(2)3)30(36)33-14-13-26-28(33)24(17-34(26)21-9-7-8-10-21)23-16-31-25-15-19(4)11-12-22(23)25;1-5-19(4)28(34)31-24(6-2)29(35)32-14-13-26-27(32)23(17-33(26)20-9-7-8-10-20)22-16-30-25-15-18(3)11-12-21(22)25;1-16(27-2)25(32)30-23(17-8-4-3-5-9-17)26(33)31-13-12-22-24(31)20(15-29-22)19-14-28-21-11-7-6-10-18(19)21/h13-14,17-18,21-23,26,28-30,33-34H,4-12,15-16,19H2,1-3H3,(H,35,38);12-13,16-17,20-21,24,26-28,32H,7-11,14-15,18H2,1-6H3,(H,33,36);11-12,15-16,18,20-21,24,26-28,31H,6-10,13-14,17H2,1-5H3,(H,32,35);11-12,15-16,19-20,23-24,26-27,30H,5-10,13-14,17H2,1-4H3,(H,31,34);6-7,10-11,14,16-17,20,22-24,27-29H,3-5,8-9,12-13,15H2,1-2H3,(H,30,32)/t21-,26+,28+,29-,30+;20-,24-,26-,27-,28-;20-,24-,26-,27+,28-;19-,23-,24+,26-,27-;16-,20+,22+,23-,24+/m01110/s1
InChIKeyNOEWPQLDAXQIQD-IRVCPCJJSA-N
MW2463.50 g/mol
LogP22.03
Rot. Bonds33

About (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 159836955) has the molecular formula C148H216N22O10 and a molecular weight of 2463.50 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID159836955
Molecular FormulaC148H216N22O10
Molecular Weight2463.50 g/mol
Exact Mass2461.71
IUPAC Name(2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCC[C@@H](C)C(=O)N[C@@H](CC)C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2C1CCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2C1CCCC1)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2C1CCCC1)C(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2C1CCCC1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2NC[C@H](c3c[nH]c4ccccc34)[C@H]21)C1CCCCC1
InChIInChI=1S/C32H47N5O2.C31H46N4O2.C30H44N4O2.C29H42N4O2.C26H37N5O2/c1-20-13-14-24-25(18-34-27(24)17-20)26-19-37(23-11-7-8-12-23)28-15-16-36(30(26)28)32(39)29(22-9-5-4-6-10-22)35-31(38)21(2)33-3;1-7-20(3)29(36)33-28(31(4,5)6)30(37)34-15-14-26-27(34)24(18-35(26)21-10-8-9-11-21)23-17-32-25-16-19(2)12-13-22(23)25;1-6-20(5)29(35)32-27(18(2)3)30(36)33-14-13-26-28(33)24(17-34(26)21-9-7-8-10-21)23-16-31-25-15-19(4)11-12-22(23)25;1-5-19(4)28(34)31-24(6-2)29(35)32-14-13-26-27(32)23(17-33(26)20-9-7-8-10-20)22-16-30-25-15-18(3)11-12-21(22)25;1-16(27-2)25(32)30-23(17-8-4-3-5-9-17)26(33)31-13-12-22-24(31)20(15-29-22)19-14-28-21-11-7-6-10-18(19)21/h13-14,17-18,21-23,26,28-30,33-34H,4-12,15-16,19H2,1-3H3,(H,35,38);12-13,16-17,20-21,24,26-28,32H,7-11,14-15,18H2,1-6H3,(H,33,36);11-12,15-16,18,20-21,24,26-28,31H,6-10,13-14,17H2,1-5H3,(H,32,35);11-12,15-16,19-20,23-24,26-27,30H,5-10,13-14,17H2,1-4H3,(H,31,34);6-7,10-11,14,16-17,20,22-24,27-29H,3-5,8-9,12-13,15H2,1-2H3,(H,30,32)/t21-,26+,28+,29-,30+;20-,24-,26-,27-,28-;20-,24-,26-,27+,28-;19-,23-,24+,26-,27-;16-,20+,22+,23-,24+/m01110/s1
InChIKeyNOEWPQLDAXQIQD-IRVCPCJJSA-N
XLogP22.03
TPSA375.05 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002463.50
LogP ≤ 522.03
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Analyze (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Related Compounds

(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide
CID 58446317
(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide
CID 58446203
N-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 67409006
(2S)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 45136912
(2S)-N-[(2S)-1-[(6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 143960674
(2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 58446269
(2R)-N-[(2S)-1-[(3aR,6S,6aR)-6-(6-methyl-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide
CID 58446289
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(2,2,2-trifluoroacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 45137796
(2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
CID 58446132
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 45138851
(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-amino-3,3-dimethylbutan-1-one;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-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;benzyl N-methyl-N-[2-(methylamino)propanoyl]carbamate
CID 161382666
(2R)-N-[(2S,3R)-1-[(3aR,6S,6aR)-6-(6-methyl-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-methylbutanamide
CID 58446236

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 159836955) is (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CC[C@@H](C)C(=O)N[C@@H](CC)C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2C1CCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2C1CCCC1)C(C)(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2C1CCCC1)C(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2C1CCCC1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2NC[C@H](c3c[nH]c4ccccc34)[C@H]21)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is NOEWPQLDAXQIQD-IRVCPCJJSA-N. The full InChI is InChI=1S/C32H47N5O2.C31H46N4O2.C30H44N4O2.C29H42N4O2.C26H37N5O2/c1-20-13-14-24-25(18-34-27(24)17-20)26-19-37(23-11-7-8-12-23)28-15-16-36(30(26)28)32(39)29(22-9-5-4-6-10-22)35-31(38)21(2)33-3;1-7-20(3)29(36)33-28(31(4,5)6)30(37)34-15-14-26-27(34)24(18-35(26)21-10-8-9-11-21)23-17-32-25-16-19(2)12-13-22(23)25;1-6-20(5)29(35)32-27(18(2)3)30(36)33-14-13-26-28(33)24(17-34(26)21-9-7-8-10-21)23-16-31-25-15-19(4)11-12-22(23)25;1-5-19(4)28(34)31-24(6-2)29(35)32-14-13-26-27(32)23(17-33(26)20-9-7-8-10-20)22-16-30-25-15-18(3)11-12-21(22)25;1-16(27-2)25(32)30-23(17-8-4-3-5-9-17)26(33)31-13-12-22-24(31)20(15-29-22)19-14-28-21-11-7-6-10-18(19)21/h13-14,17-18,21-23,26,28-30,33-34H,4-12,15-16,19H2,1-3H3,(H,35,38);12-13,16-17,20-21,24,26-28,32H,7-11,14-15,18H2,1-6H3,(H,33,36);11-12,15-16,18,20-21,24,26-28,31H,6-10,13-14,17H2,1-5H3,(H,32,35);11-12,15-16,19-20,23-24,26-27,30H,5-10,13-14,17H2,1-4H3,(H,31,34);6-7,10-11,14,16-17,20,22-24,27-29H,3-5,8-9,12-13,15H2,1-2H3,(H,30,32)/t21-,26+,28+,29-,30+;20-,24-,26-,27-,28-;20-,24-,26-,27+,28-;19-,23-,24+,26-,27-;16-,20+,22+,23-,24+/m01110/s1.
What are the key properties of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 2463.50 g/mol, XLogP of 22.03, 33 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 159836955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).