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]-4-chloro-1H-indole-2-carboxamide;4-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;4-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-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

C140H208Cl6N24O31 — CID 167648141

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]-4-chloro-1H-indole-2-carboxamide;4-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;4-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-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
SMILESCC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)C[C@H](NC(=O)c1cc2c(Cl)cccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(N)=O.CC(C)(C)C[C@H](NC(=O)c1cc2c(Cl)cccc2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O.COC(=O)[C@@H](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)c1cc2c(Cl)cccc2[nH]1.Cl.Cl.O=C(O)c1cc2c(Cl)cccc2[nH]1
InChIInChI=1S/C25H33ClN4O5.C24H32ClN5O4.C24H30ClN5O3.C21H37N3O6.C16H29N3O4.C12H23NO4.C9H6ClNO2.C9H16N2O3.2ClH/c1-25(2,3)13-20(30-22(32)18-12-15-16(26)8-5-9-17(15)28-18)23(33)29-19(24(34)35-4)11-14-7-6-10-27-21(14)31;1-24(2,3)12-19(30-22(33)18-11-14-15(25)7-4-8-16(14)28-18)23(34)29-17(20(26)31)10-13-6-5-9-27-21(13)32;1-24(2,3)12-20(23(33)28-15(13-26)10-14-6-5-9-27-21(14)31)30-22(32)19-11-16-17(25)7-4-8-18(16)29-19;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;10-6-2-1-3-7-5(6)4-8(11-7)9(12)13;1-14-9(13)7(10)5-6-3-2-4-11-8(6)12;;/h5,8-9,12,14,19-20,28H,6-7,10-11,13H2,1-4H3,(H,27,31)(H,29,33)(H,30,32);4,7-8,11,13,17,19,28H,5-6,9-10,12H2,1-3H3,(H2,26,31)(H,27,32)(H,29,34)(H,30,33);4,7-8,11,14-15,20,29H,5-6,9-10,12H2,1-3H3,(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);6-7H,2-5,10H2,1H3,(H,11,12);2*1H/t14-,19-,20-;13-,17-,19-;14-,15-,20-;13-,14-,15-;10-,11-,12-;8-;;6-,7-;;/m000000.0../s1
InChIKeyFQQHADYJYYAJRS-RNAOXRRISA-N
MW2936.06 g/mol
LogP15.83
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]-4-chloro-1H-indole-2-carboxamide;4-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;4-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-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]-4-chloro-1H-indole-2-carboxamide;4-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;4-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-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 167648141) has the molecular formula C140H208Cl6N24O31 and a molecular weight of 2936.06 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]-4-chloro-1H-indole-2-carboxamide;4-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;4-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-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]-4-chloro-1H-indole-2-carboxamide;4-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;4-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-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 CID167648141
Molecular FormulaC140H208Cl6N24O31
Molecular Weight2936.06 g/mol
Exact Mass2931.36
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]-4-chloro-1H-indole-2-carboxamide;4-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;4-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-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
SMILESCC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)C[C@H](NC(=O)c1cc2c(Cl)cccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(N)=O.CC(C)(C)C[C@H](NC(=O)c1cc2c(Cl)cccc2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O.COC(=O)[C@@H](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)c1cc2c(Cl)cccc2[nH]1.Cl.Cl.O=C(O)c1cc2c(Cl)cccc2[nH]1
InChIInChI=1S/C25H33ClN4O5.C24H32ClN5O4.C24H30ClN5O3.C21H37N3O6.C16H29N3O4.C12H23NO4.C9H6ClNO2.C9H16N2O3.2ClH/c1-25(2,3)13-20(30-22(32)18-12-15-16(26)8-5-9-17(15)28-18)23(33)29-19(24(34)35-4)11-14-7-6-10-27-21(14)31;1-24(2,3)12-19(30-22(33)18-11-14-15(25)7-4-8-16(14)28-18)23(34)29-17(20(26)31)10-13-6-5-9-27-21(13)32;1-24(2,3)12-20(23(33)28-15(13-26)10-14-6-5-9-27-21(14)31)30-22(32)19-11-16-17(25)7-4-8-18(16)29-19;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;10-6-2-1-3-7-5(6)4-8(11-7)9(12)13;1-14-9(13)7(10)5-6-3-2-4-11-8(6)12;;/h5,8-9,12,14,19-20,28H,6-7,10-11,13H2,1-4H3,(H,27,31)(H,29,33)(H,30,32);4,7-8,11,13,17,19,28H,5-6,9-10,12H2,1-3H3,(H2,26,31)(H,27,32)(H,29,34)(H,30,33);4,7-8,11,14-15,20,29H,5-6,9-10,12H2,1-3H3,(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);6-7H,2-5,10H2,1H3,(H,11,12);2*1H/t14-,19-,20-;13-,17-,19-;14-,15-,20-;13-,14-,15-;10-,11-,12-;8-;;6-,7-;;/m000000.0../s1
InChIKeyFQQHADYJYYAJRS-RNAOXRRISA-N
XLogP15.83
TPSA845.94 Ų
H-Bond Donors25
H-Bond Acceptors32
Rotatable Bonds43
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002936.06
LogP ≤ 515.83
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1032

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]-4-chloro-1H-indole-2-carboxamide;4-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;4-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-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

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

Launch Full Analysis

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]-4-chloro-1H-indole-2-carboxamide;4-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;4-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-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]-4-chloro-1H-indole-2-carboxamide;4-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;4-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-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 167648141) 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]-4-chloro-1H-indole-2-carboxamide;4-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;4-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-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]-4-chloro-1H-indole-2-carboxamide;4-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;4-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-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]-4-chloro-1H-indole-2-carboxamide;4-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;4-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-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 CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)C[C@H](NC(=O)c1cc2c(Cl)cccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(N)=O.CC(C)(C)C[C@H](NC(=O)c1cc2c(Cl)cccc2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O.COC(=O)[C@@H](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)c1cc2c(Cl)cccc2[nH]1.Cl.Cl.O=C(O)c1cc2c(Cl)cccc2[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]-4-chloro-1H-indole-2-carboxamide;4-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;4-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-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 FQQHADYJYYAJRS-RNAOXRRISA-N. The full InChI is InChI=1S/C25H33ClN4O5.C24H32ClN5O4.C24H30ClN5O3.C21H37N3O6.C16H29N3O4.C12H23NO4.C9H6ClNO2.C9H16N2O3.2ClH/c1-25(2,3)13-20(30-22(32)18-12-15-16(26)8-5-9-17(15)28-18)23(33)29-19(24(34)35-4)11-14-7-6-10-27-21(14)31;1-24(2,3)12-19(30-22(33)18-11-14-15(25)7-4-8-16(14)28-18)23(34)29-17(20(26)31)10-13-6-5-9-27-21(13)32;1-24(2,3)12-20(23(33)28-15(13-26)10-14-6-5-9-27-21(14)31)30-22(32)19-11-16-17(25)7-4-8-18(16)29-19;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;10-6-2-1-3-7-5(6)4-8(11-7)9(12)13;1-14-9(13)7(10)5-6-3-2-4-11-8(6)12;;/h5,8-9,12,14,19-20,28H,6-7,10-11,13H2,1-4H3,(H,27,31)(H,29,33)(H,30,32);4,7-8,11,13,17,19,28H,5-6,9-10,12H2,1-3H3,(H2,26,31)(H,27,32)(H,29,34)(H,30,33);4,7-8,11,14-15,20,29H,5-6,9-10,12H2,1-3H3,(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);6-7H,2-5,10H2,1H3,(H,11,12);2*1H/t14-,19-,20-;13-,17-,19-;14-,15-,20-;13-,14-,15-;10-,11-,12-;8-;;6-,7-;;/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]-4-chloro-1H-indole-2-carboxamide;4-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;4-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-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]-4-chloro-1H-indole-2-carboxamide;4-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;4-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-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 2936.06 g/mol, XLogP of 15.83, 43 rotatable bonds, 25 hydrogen bond donors, and 32 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]-4-chloro-1H-indole-2-carboxamide;4-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;4-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-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 167648141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).