N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;(2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride

C140H210Cl6N24O31 — CID 167555721

IUPACN-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;(2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride
SMILESC.CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)C[C@H](NC(=O)c1cc2cccc(Cl)c2[nH]1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(N)=O.CC(C)(C)C[C@H](NC(=O)c1cc2cccc(Cl)c2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](N)CC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)c1cc2cccc(Cl)c2[nH]1.Cl.Cl.N[C@@H](C[C@@H]1CCCNC1=O)C(=O)O.O=C(O)c1cc2cccc(Cl)c2[nH]1
InChIInChI=1S/C25H33ClN4O5.C24H32ClN5O4.C24H30ClN5O3.C21H37N3O6.C16H29N3O4.C12H23NO4.C9H6ClNO2.C8H14N2O3.CH4.2ClH/c1-25(2,3)13-19(30-22(32)17-11-14-7-5-9-16(26)20(14)28-17)23(33)29-18(24(34)35-4)12-15-8-6-10-27-21(15)31;1-24(2,3)12-18(30-22(33)17-10-13-6-4-8-15(25)19(13)28-17)23(34)29-16(20(26)31)11-14-7-5-9-27-21(14)32;1-24(2,3)12-19(23(33)28-16(13-26)10-15-7-5-9-27-21(15)31)30-22(32)18-11-14-6-4-8-17(25)20(14)29-18;1-20(2,3)12-15(24-19(28)30-21(4,5)6)17(26)23-14(18(27)29-7)11-13-9-8-10-22-16(13)25;1-16(2,3)9-11(17)14(21)19-12(15(22)23-4)8-10-6-5-7-18-13(10)20;1-11(2,3)7-8(9(14)15)13-10(16)17-12(4,5)6;10-6-3-1-2-5-4-7(9(12)13)11-8(5)6;9-6(8(12)13)4-5-2-1-3-10-7(5)11;;;/h5,7,9,11,15,18-19,28H,6,8,10,12-13H2,1-4H3,(H,27,31)(H,29,33)(H,30,32);4,6,8,10,14,16,18,28H,5,7,9,11-12H2,1-3H3,(H2,26,31)(H,27,32)(H,29,34)(H,30,33);4,6,8,11,15-16,19,29H,5,7,9-10,12H2,1-3H3,(H,27,31)(H,28,33)(H,30,32);13-15H,8-12H2,1-7H3,(H,22,25)(H,23,26)(H,24,28);10-12H,5-9,17H2,1-4H3,(H,18,20)(H,19,21);8H,7H2,1-6H3,(H,13,16)(H,14,15);1-4,11H,(H,12,13);5-6H,1-4,9H2,(H,10,11)(H,12,13);1H4;2*1H/t15-,18-,19-;14-,16-,18-;15-,16-,19-;13-,14-,15-;10-,11-,12-;8-;;5-,6-;;;/m000000.0.../s1
InChIKeyHHSRWEGEADVKHT-HJIDPBEHSA-N
MW2938.07 g/mol
LogP16.38
Rot. Bonds43

About N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;(2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride

N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;(2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride (PubChem CID 167555721) has the molecular formula C140H210Cl6N24O31 and a molecular weight of 2938.07 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;(2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;(2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride
PubChem CID167555721
Molecular FormulaC140H210Cl6N24O31
Molecular Weight2938.07 g/mol
Exact Mass2933.37
IUPAC NameN-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;(2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride
SMILESC.CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)C[C@H](NC(=O)c1cc2cccc(Cl)c2[nH]1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(N)=O.CC(C)(C)C[C@H](NC(=O)c1cc2cccc(Cl)c2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](N)CC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)c1cc2cccc(Cl)c2[nH]1.Cl.Cl.N[C@@H](C[C@@H]1CCCNC1=O)C(=O)O.O=C(O)c1cc2cccc(Cl)c2[nH]1
InChIInChI=1S/C25H33ClN4O5.C24H32ClN5O4.C24H30ClN5O3.C21H37N3O6.C16H29N3O4.C12H23NO4.C9H6ClNO2.C8H14N2O3.CH4.2ClH/c1-25(2,3)13-19(30-22(32)17-11-14-7-5-9-16(26)20(14)28-17)23(33)29-18(24(34)35-4)12-15-8-6-10-27-21(15)31;1-24(2,3)12-18(30-22(33)17-10-13-6-4-8-15(25)19(13)28-17)23(34)29-16(20(26)31)11-14-7-5-9-27-21(14)32;1-24(2,3)12-19(23(33)28-16(13-26)10-15-7-5-9-27-21(15)31)30-22(32)18-11-14-6-4-8-17(25)20(14)29-18;1-20(2,3)12-15(24-19(28)30-21(4,5)6)17(26)23-14(18(27)29-7)11-13-9-8-10-22-16(13)25;1-16(2,3)9-11(17)14(21)19-12(15(22)23-4)8-10-6-5-7-18-13(10)20;1-11(2,3)7-8(9(14)15)13-10(16)17-12(4,5)6;10-6-3-1-2-5-4-7(9(12)13)11-8(5)6;9-6(8(12)13)4-5-2-1-3-10-7(5)11;;;/h5,7,9,11,15,18-19,28H,6,8,10,12-13H2,1-4H3,(H,27,31)(H,29,33)(H,30,32);4,6,8,10,14,16,18,28H,5,7,9,11-12H2,1-3H3,(H2,26,31)(H,27,32)(H,29,34)(H,30,33);4,6,8,11,15-16,19,29H,5,7,9-10,12H2,1-3H3,(H,27,31)(H,28,33)(H,30,32);13-15H,8-12H2,1-7H3,(H,22,25)(H,23,26)(H,24,28);10-12H,5-9,17H2,1-4H3,(H,18,20)(H,19,21);8H,7H2,1-6H3,(H,13,16)(H,14,15);1-4,11H,(H,12,13);5-6H,1-4,9H2,(H,10,11)(H,12,13);1H4;2*1H/t15-,18-,19-;14-,16-,18-;15-,16-,19-;13-,14-,15-;10-,11-,12-;8-;;5-,6-;;;/m000000.0.../s1
InChIKeyHHSRWEGEADVKHT-HJIDPBEHSA-N
XLogP16.38
TPSA856.94 Ų
H-Bond Donors26
H-Bond Acceptors31
Rotatable Bonds43
Heavy Atoms201
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002938.07
LogP ≤ 516.38
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;(2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;(2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride?
The IUPAC name of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;(2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride (CID 167555721) is N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;(2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;(2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;(2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride is C.CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)C[C@H](NC(=O)c1cc2cccc(Cl)c2[nH]1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(N)=O.CC(C)(C)C[C@H](NC(=O)c1cc2cccc(Cl)c2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](N)CC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)c1cc2cccc(Cl)c2[nH]1.Cl.Cl.N[C@@H](C[C@@H]1CCCNC1=O)C(=O)O.O=C(O)c1cc2cccc(Cl)c2[nH]1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;(2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride?
The InChIKey is HHSRWEGEADVKHT-HJIDPBEHSA-N. The full InChI is InChI=1S/C25H33ClN4O5.C24H32ClN5O4.C24H30ClN5O3.C21H37N3O6.C16H29N3O4.C12H23NO4.C9H6ClNO2.C8H14N2O3.CH4.2ClH/c1-25(2,3)13-19(30-22(32)17-11-14-7-5-9-16(26)20(14)28-17)23(33)29-18(24(34)35-4)12-15-8-6-10-27-21(15)31;1-24(2,3)12-18(30-22(33)17-10-13-6-4-8-15(25)19(13)28-17)23(34)29-16(20(26)31)11-14-7-5-9-27-21(14)32;1-24(2,3)12-19(23(33)28-16(13-26)10-15-7-5-9-27-21(15)31)30-22(32)18-11-14-6-4-8-17(25)20(14)29-18;1-20(2,3)12-15(24-19(28)30-21(4,5)6)17(26)23-14(18(27)29-7)11-13-9-8-10-22-16(13)25;1-16(2,3)9-11(17)14(21)19-12(15(22)23-4)8-10-6-5-7-18-13(10)20;1-11(2,3)7-8(9(14)15)13-10(16)17-12(4,5)6;10-6-3-1-2-5-4-7(9(12)13)11-8(5)6;9-6(8(12)13)4-5-2-1-3-10-7(5)11;;;/h5,7,9,11,15,18-19,28H,6,8,10,12-13H2,1-4H3,(H,27,31)(H,29,33)(H,30,32);4,6,8,10,14,16,18,28H,5,7,9,11-12H2,1-3H3,(H2,26,31)(H,27,32)(H,29,34)(H,30,33);4,6,8,11,15-16,19,29H,5,7,9-10,12H2,1-3H3,(H,27,31)(H,28,33)(H,30,32);13-15H,8-12H2,1-7H3,(H,22,25)(H,23,26)(H,24,28);10-12H,5-9,17H2,1-4H3,(H,18,20)(H,19,21);8H,7H2,1-6H3,(H,13,16)(H,14,15);1-4,11H,(H,12,13);5-6H,1-4,9H2,(H,10,11)(H,12,13);1H4;2*1H/t15-,18-,19-;14-,16-,18-;15-,16-,19-;13-,14-,15-;10-,11-,12-;8-;;5-,6-;;;/m000000.0.../s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;(2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride?
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;(2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride has a molecular weight of 2938.07 g/mol, XLogP of 16.38, 43 rotatable bonds, 26 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;(2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride is sourced from PubChem (CID 167555721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).