(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;(1S,3aS,6aS)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide;(2S)-2-[(2S)-2-amino-3-oxo-4-phenylmethoxybutyl]cyclopentan-1-one;tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-1H-indole-2-carboxylic acid;hydrochloride

C151H188Cl4N12O29 — CID 163879773

IUPAC(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;(1S,3aS,6aS)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide;(2S)-2-[(2S)-2-amino-3-oxo-4-phenylmethoxybutyl]cyclopentan-1-one;tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-1H-indole-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCCC1=O)C(=O)COCc1ccccc1.CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O.Cl.N[C@@H](C[C@@H]1CCCC1=O)C(=O)COCc1ccccc1.O=C(O)c1cc2c(Cl)cccc2[nH]1.O=C1CCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cccc2[nH]1)C(=O)CO.O=C1CCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cccc2[nH]1)C(=O)COCc1ccccc1.O=C1CCC[C@H]1C[C@H](NC(=O)[C@H]1CC[C@@H]2CCC[C@@H]21)C(=O)COCc1ccccc1
InChIInChI=1S/C33H36ClN3O5.C29H40N2O6.C26H30ClN3O5.C25H33NO4.C16H21NO3.C13H21NO4.C9H6ClNO2.ClH/c34-25-12-6-13-26-24(25)16-28(35-26)33(41)37-17-22-10-4-11-23(22)31(37)32(40)36-27(15-21-9-5-14-29(21)38)30(39)19-42-18-20-7-2-1-3-8-20;1-29(2,3)37-28(35)31-16-21-12-7-13-22(21)26(31)27(34)30-23(15-20-11-8-14-24(20)32)25(33)18-36-17-19-9-5-4-6-10-19;27-18-7-3-8-19-17(18)11-21(28-19)26(35)30-12-15-5-1-6-16(15)24(30)25(34)29-20(23(33)13-31)10-14-4-2-9-22(14)32;27-23-11-5-9-19(23)14-22(24(28)16-30-15-17-6-2-1-3-7-17)26-25(29)21-13-12-18-8-4-10-20(18)21;17-14(9-13-7-4-8-15(13)18)16(19)11-20-10-12-5-2-1-3-6-12;1-13(2,3)18-12(17)14-7-8-5-4-6-9(8)10(14)11(15)16;10-6-2-1-3-7-5(6)4-8(11-7)9(12)13;/h1-3,6-8,12-13,16,21-23,27,31,35H,4-5,9-11,14-15,17-19H2,(H,36,40);4-6,9-10,20-23,26H,7-8,11-18H2,1-3H3,(H,30,34);3,7-8,11,14-16,20,24,28,31H,1-2,4-6,9-10,12-13H2,(H,29,34);1-3,6-7,18-22H,4-5,8-16H2,(H,26,29);1-3,5-6,13-14H,4,7-11,17H2;8-10H,4-7H2,1-3H3,(H,15,16);1-4,11H,(H,12,13);1H/t21-,22-,23-,27-,31-;20-,21-,22-,23-,26-;14-,15-,16-,20-,24-;18-,19-,20-,21-,22-;13-,14-;8-,9-,10-;;/m000000../s1
InChIKeyYNACGYCDAMPQAB-CDWHJXPOSA-N
MW2777.03 g/mol
LogP22.76
Rot. Bonds44

About (3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;(1S,3aS,6aS)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide;(2S)-2-[(2S)-2-amino-3-oxo-4-phenylmethoxybutyl]cyclopentan-1-one;tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-1H-indole-2-carboxylic acid;hydrochloride

(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;(1S,3aS,6aS)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide;(2S)-2-[(2S)-2-amino-3-oxo-4-phenylmethoxybutyl]cyclopentan-1-one;tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-1H-indole-2-carboxylic acid;hydrochloride (PubChem CID 163879773) has the molecular formula C151H188Cl4N12O29 and a molecular weight of 2777.03 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;(1S,3aS,6aS)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide;(2S)-2-[(2S)-2-amino-3-oxo-4-phenylmethoxybutyl]cyclopentan-1-one;tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-1H-indole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;(1S,3aS,6aS)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide;(2S)-2-[(2S)-2-amino-3-oxo-4-phenylmethoxybutyl]cyclopentan-1-one;tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-1H-indole-2-carboxylic acid;hydrochloride
PubChem CID163879773
Molecular FormulaC151H188Cl4N12O29
Molecular Weight2777.03 g/mol
Exact Mass2773.24
IUPAC Name(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;(1S,3aS,6aS)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide;(2S)-2-[(2S)-2-amino-3-oxo-4-phenylmethoxybutyl]cyclopentan-1-one;tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-1H-indole-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCCC1=O)C(=O)COCc1ccccc1.CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O.Cl.N[C@@H](C[C@@H]1CCCC1=O)C(=O)COCc1ccccc1.O=C(O)c1cc2c(Cl)cccc2[nH]1.O=C1CCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cccc2[nH]1)C(=O)CO.O=C1CCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cccc2[nH]1)C(=O)COCc1ccccc1.O=C1CCC[C@H]1C[C@H](NC(=O)[C@H]1CC[C@@H]2CCC[C@@H]21)C(=O)COCc1ccccc1
InChIInChI=1S/C33H36ClN3O5.C29H40N2O6.C26H30ClN3O5.C25H33NO4.C16H21NO3.C13H21NO4.C9H6ClNO2.ClH/c34-25-12-6-13-26-24(25)16-28(35-26)33(41)37-17-22-10-4-11-23(22)31(37)32(40)36-27(15-21-9-5-14-29(21)38)30(39)19-42-18-20-7-2-1-3-8-20;1-29(2,3)37-28(35)31-16-21-12-7-13-22(21)26(31)27(34)30-23(15-20-11-8-14-24(20)32)25(33)18-36-17-19-9-5-4-6-10-19;27-18-7-3-8-19-17(18)11-21(28-19)26(35)30-12-15-5-1-6-16(15)24(30)25(34)29-20(23(33)13-31)10-14-4-2-9-22(14)32;27-23-11-5-9-19(23)14-22(24(28)16-30-15-17-6-2-1-3-7-17)26-25(29)21-13-12-18-8-4-10-20(18)21;17-14(9-13-7-4-8-15(13)18)16(19)11-20-10-12-5-2-1-3-6-12;1-13(2,3)18-12(17)14-7-8-5-4-6-9(8)10(14)11(15)16;10-6-2-1-3-7-5(6)4-8(11-7)9(12)13;/h1-3,6-8,12-13,16,21-23,27,31,35H,4-5,9-11,14-15,17-19H2,(H,36,40);4-6,9-10,20-23,26H,7-8,11-18H2,1-3H3,(H,30,34);3,7-8,11,14-16,20,24,28,31H,1-2,4-6,9-10,12-13H2,(H,29,34);1-3,6-7,18-22H,4-5,8-16H2,(H,26,29);1-3,5-6,13-14H,4,7-11,17H2;8-10H,4-7H2,1-3H3,(H,15,16);1-4,11H,(H,12,13);1H/t21-,22-,23-,27-,31-;20-,21-,22-,23-,26-;14-,15-,16-,20-,24-;18-,19-,20-,21-,22-;13-,14-;8-,9-,10-;;/m000000../s1
InChIKeyYNACGYCDAMPQAB-CDWHJXPOSA-N
XLogP22.76
TPSA591.94 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds44
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002777.03
LogP ≤ 522.76
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Analyze (3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;(1S,3aS,6aS)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide;(2S)-2-[(2S)-2-amino-3-oxo-4-phenylmethoxybutyl]cyclopentan-1-one;tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-1H-indole-2-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;(1S,3aS,6aS)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide;(2S)-2-[(2S)-2-amino-3-oxo-4-phenylmethoxybutyl]cyclopentan-1-one;tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-1H-indole-2-carboxylic acid;hydrochloride?
The IUPAC name of (3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;(1S,3aS,6aS)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide;(2S)-2-[(2S)-2-amino-3-oxo-4-phenylmethoxybutyl]cyclopentan-1-one;tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-1H-indole-2-carboxylic acid;hydrochloride (CID 163879773) is (3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;(1S,3aS,6aS)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide;(2S)-2-[(2S)-2-amino-3-oxo-4-phenylmethoxybutyl]cyclopentan-1-one;tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-1H-indole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;(1S,3aS,6aS)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide;(2S)-2-[(2S)-2-amino-3-oxo-4-phenylmethoxybutyl]cyclopentan-1-one;tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-1H-indole-2-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;(1S,3aS,6aS)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide;(2S)-2-[(2S)-2-amino-3-oxo-4-phenylmethoxybutyl]cyclopentan-1-one;tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-1H-indole-2-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCCC1=O)C(=O)COCc1ccccc1.CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O.Cl.N[C@@H](C[C@@H]1CCCC1=O)C(=O)COCc1ccccc1.O=C(O)c1cc2c(Cl)cccc2[nH]1.O=C1CCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cccc2[nH]1)C(=O)CO.O=C1CCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cccc2[nH]1)C(=O)COCc1ccccc1.O=C1CCC[C@H]1C[C@H](NC(=O)[C@H]1CC[C@@H]2CCC[C@@H]21)C(=O)COCc1ccccc1.
What is the InChIKey of (3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;(1S,3aS,6aS)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide;(2S)-2-[(2S)-2-amino-3-oxo-4-phenylmethoxybutyl]cyclopentan-1-one;tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-1H-indole-2-carboxylic acid;hydrochloride?
The InChIKey is YNACGYCDAMPQAB-CDWHJXPOSA-N. The full InChI is InChI=1S/C33H36ClN3O5.C29H40N2O6.C26H30ClN3O5.C25H33NO4.C16H21NO3.C13H21NO4.C9H6ClNO2.ClH/c34-25-12-6-13-26-24(25)16-28(35-26)33(41)37-17-22-10-4-11-23(22)31(37)32(40)36-27(15-21-9-5-14-29(21)38)30(39)19-42-18-20-7-2-1-3-8-20;1-29(2,3)37-28(35)31-16-21-12-7-13-22(21)26(31)27(34)30-23(15-20-11-8-14-24(20)32)25(33)18-36-17-19-9-5-4-6-10-19;27-18-7-3-8-19-17(18)11-21(28-19)26(35)30-12-15-5-1-6-16(15)24(30)25(34)29-20(23(33)13-31)10-14-4-2-9-22(14)32;27-23-11-5-9-19(23)14-22(24(28)16-30-15-17-6-2-1-3-7-17)26-25(29)21-13-12-18-8-4-10-20(18)21;17-14(9-13-7-4-8-15(13)18)16(19)11-20-10-12-5-2-1-3-6-12;1-13(2,3)18-12(17)14-7-8-5-4-6-9(8)10(14)11(15)16;10-6-2-1-3-7-5(6)4-8(11-7)9(12)13;/h1-3,6-8,12-13,16,21-23,27,31,35H,4-5,9-11,14-15,17-19H2,(H,36,40);4-6,9-10,20-23,26H,7-8,11-18H2,1-3H3,(H,30,34);3,7-8,11,14-16,20,24,28,31H,1-2,4-6,9-10,12-13H2,(H,29,34);1-3,6-7,18-22H,4-5,8-16H2,(H,26,29);1-3,5-6,13-14H,4,7-11,17H2;8-10H,4-7H2,1-3H3,(H,15,16);1-4,11H,(H,12,13);1H/t21-,22-,23-,27-,31-;20-,21-,22-,23-,26-;14-,15-,16-,20-,24-;18-,19-,20-,21-,22-;13-,14-;8-,9-,10-;;/m000000../s1.
What are the key properties of (3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;(1S,3aS,6aS)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide;(2S)-2-[(2S)-2-amino-3-oxo-4-phenylmethoxybutyl]cyclopentan-1-one;tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-1H-indole-2-carboxylic acid;hydrochloride?
(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;(1S,3aS,6aS)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide;(2S)-2-[(2S)-2-amino-3-oxo-4-phenylmethoxybutyl]cyclopentan-1-one;tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-1H-indole-2-carboxylic acid;hydrochloride has a molecular weight of 2777.03 g/mol, XLogP of 22.76, 44 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;(1S,3aS,6aS)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide;(2S)-2-[(2S)-2-amino-3-oxo-4-phenylmethoxybutyl]cyclopentan-1-one;tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-1H-indole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 163879773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).