(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl (3R)-3-(cyclopropylmethyl)-4-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-4-oxobutanoate;7-chloro-1H-indole-2-carboxylic acid;(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;dihydrochloride

C145H195Cl6N13O31 — CID 167532514

IUPAC(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl (3R)-3-(cyclopropylmethyl)-4-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-4-oxobutanoate;7-chloro-1H-indole-2-carboxylic acid;(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;dihydrochloride
SMILESCC(C)(C)OC(=O)C[C@@H](CC1CC1)C(=O)O.COC(=O)[C@@H](N)C[C@@H]1CCCCC1=O.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)OC(C)(C)C)CC1CC1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2cccc(Cl)c2[nH]1)CC1CC1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](N)CC1CC1.Cl.Cl.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2cccc(Cl)c2[nH]1)CC1CC1.NC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2cccc(Cl)c2[nH]1)CC1CC1.O=C(O)c1cc2cccc(Cl)c2[nH]1
InChIInChI=1S/C26H31ClN2O5.C25H30ClN3O4.C25H28ClN3O3.C22H35NO6.C16H26N2O4.C12H20O4.C10H17NO3.C9H6ClNO2.2ClH/c1-34-26(33)21(12-16-5-2-3-8-22(16)30)29-25(32)18(11-15-9-10-15)14-23(31)20-13-17-6-4-7-19(27)24(17)28-20;26-18-6-3-5-16-12-19(28-23(16)18)22(31)13-17(10-14-8-9-14)25(33)29-20(24(27)32)11-15-4-1-2-7-21(15)30;26-20-6-3-5-17-12-21(29-24(17)20)23(31)13-18(10-15-8-9-15)25(32)28-19(14-27)11-16-4-1-2-7-22(16)30;1-22(2,3)29-19(25)13-16(11-14-9-10-14)20(26)23-17(21(27)28-4)12-15-7-5-6-8-18(15)24;1-22-16(21)13(9-11-4-2-3-5-14(11)19)18-15(20)12(17)8-10-6-7-10;1-12(2,3)16-10(13)7-9(11(14)15)6-8-4-5-8;1-14-10(13)8(11)6-7-4-2-3-5-9(7)12;10-6-3-1-2-5-4-7(9(12)13)11-8(5)6;;/h4,6-7,13,15-16,18,21,28H,2-3,5,8-12,14H2,1H3,(H,29,32);3,5-6,12,14-15,17,20,28H,1-2,4,7-11,13H2,(H2,27,32)(H,29,33);3,5-6,12,15-16,18-19,29H,1-2,4,7-11,13H2,(H,28,32);14-17H,5-13H2,1-4H3,(H,23,26);10-13H,2-9,17H2,1H3,(H,18,20);8-9H,4-7H2,1-3H3,(H,14,15);7-8H,2-6,11H2,1H3;1-4,11H,(H,12,13);2*1H/t16-,18+,21-;15-,17+,20-;16-,18+,19-;15-,16+,17-;11-,12-,13-;9-;7-,8-;;;/m0000010.../s1
InChIKeyNPNFYWDFZPZPMX-SZIIPQGCSA-N
MW2828.93 g/mol
LogP23.60
Rot. Bonds54

About (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl (3R)-3-(cyclopropylmethyl)-4-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-4-oxobutanoate;7-chloro-1H-indole-2-carboxylic acid;(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;dihydrochloride

(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl (3R)-3-(cyclopropylmethyl)-4-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-4-oxobutanoate;7-chloro-1H-indole-2-carboxylic acid;(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;dihydrochloride (PubChem CID 167532514) has the molecular formula C145H195Cl6N13O31 and a molecular weight of 2828.93 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl (3R)-3-(cyclopropylmethyl)-4-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-4-oxobutanoate;7-chloro-1H-indole-2-carboxylic acid;(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;dihydrochloride.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl (3R)-3-(cyclopropylmethyl)-4-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-4-oxobutanoate;7-chloro-1H-indole-2-carboxylic acid;(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;dihydrochloride
PubChem CID167532514
Molecular FormulaC145H195Cl6N13O31
Molecular Weight2828.93 g/mol
Exact Mass2824.22
IUPAC Name(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl (3R)-3-(cyclopropylmethyl)-4-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-4-oxobutanoate;7-chloro-1H-indole-2-carboxylic acid;(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;dihydrochloride
SMILESCC(C)(C)OC(=O)C[C@@H](CC1CC1)C(=O)O.COC(=O)[C@@H](N)C[C@@H]1CCCCC1=O.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)OC(C)(C)C)CC1CC1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2cccc(Cl)c2[nH]1)CC1CC1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](N)CC1CC1.Cl.Cl.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2cccc(Cl)c2[nH]1)CC1CC1.NC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2cccc(Cl)c2[nH]1)CC1CC1.O=C(O)c1cc2cccc(Cl)c2[nH]1
InChIInChI=1S/C26H31ClN2O5.C25H30ClN3O4.C25H28ClN3O3.C22H35NO6.C16H26N2O4.C12H20O4.C10H17NO3.C9H6ClNO2.2ClH/c1-34-26(33)21(12-16-5-2-3-8-22(16)30)29-25(32)18(11-15-9-10-15)14-23(31)20-13-17-6-4-7-19(27)24(17)28-20;26-18-6-3-5-16-12-19(28-23(16)18)22(31)13-17(10-14-8-9-14)25(33)29-20(24(27)32)11-15-4-1-2-7-21(15)30;26-20-6-3-5-17-12-21(29-24(17)20)23(31)13-18(10-15-8-9-15)25(32)28-19(14-27)11-16-4-1-2-7-22(16)30;1-22(2,3)29-19(25)13-16(11-14-9-10-14)20(26)23-17(21(27)28-4)12-15-7-5-6-8-18(15)24;1-22-16(21)13(9-11-4-2-3-5-14(11)19)18-15(20)12(17)8-10-6-7-10;1-12(2,3)16-10(13)7-9(11(14)15)6-8-4-5-8;1-14-10(13)8(11)6-7-4-2-3-5-9(7)12;10-6-3-1-2-5-4-7(9(12)13)11-8(5)6;;/h4,6-7,13,15-16,18,21,28H,2-3,5,8-12,14H2,1H3,(H,29,32);3,5-6,12,14-15,17,20,28H,1-2,4,7-11,13H2,(H2,27,32)(H,29,33);3,5-6,12,15-16,18-19,29H,1-2,4,7-11,13H2,(H,28,32);14-17H,5-13H2,1-4H3,(H,23,26);10-13H,2-9,17H2,1H3,(H,18,20);8-9H,4-7H2,1-3H3,(H,14,15);7-8H,2-6,11H2,1H3;1-4,11H,(H,12,13);2*1H/t16-,18+,21-;15-,17+,20-;16-,18+,19-;15-,16+,17-;11-,12-,13-;9-;7-,8-;;;/m0000010.../s1
InChIKeyNPNFYWDFZPZPMX-SZIIPQGCSA-N
XLogP23.60
TPSA713.61 Ų
H-Bond Donors14
H-Bond Acceptors32
Rotatable Bonds54
Heavy Atoms195
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002828.93
LogP ≤ 523.60
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl (3R)-3-(cyclopropylmethyl)-4-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-4-oxobutanoate;7-chloro-1H-indole-2-carboxylic acid;(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;dihydrochloride with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl (3R)-3-(cyclopropylmethyl)-4-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-4-oxobutanoate;7-chloro-1H-indole-2-carboxylic acid;(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;dihydrochloride?
The IUPAC name of (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl (3R)-3-(cyclopropylmethyl)-4-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-4-oxobutanoate;7-chloro-1H-indole-2-carboxylic acid;(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;dihydrochloride (CID 167532514) is (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl (3R)-3-(cyclopropylmethyl)-4-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-4-oxobutanoate;7-chloro-1H-indole-2-carboxylic acid;(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;dihydrochloride.
What is the SMILES notation for (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl (3R)-3-(cyclopropylmethyl)-4-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-4-oxobutanoate;7-chloro-1H-indole-2-carboxylic acid;(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;dihydrochloride?
The canonical SMILES for (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl (3R)-3-(cyclopropylmethyl)-4-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-4-oxobutanoate;7-chloro-1H-indole-2-carboxylic acid;(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;dihydrochloride is CC(C)(C)OC(=O)C[C@@H](CC1CC1)C(=O)O.COC(=O)[C@@H](N)C[C@@H]1CCCCC1=O.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)OC(C)(C)C)CC1CC1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2cccc(Cl)c2[nH]1)CC1CC1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](N)CC1CC1.Cl.Cl.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2cccc(Cl)c2[nH]1)CC1CC1.NC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2cccc(Cl)c2[nH]1)CC1CC1.O=C(O)c1cc2cccc(Cl)c2[nH]1.
What is the InChIKey of (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl (3R)-3-(cyclopropylmethyl)-4-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-4-oxobutanoate;7-chloro-1H-indole-2-carboxylic acid;(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;dihydrochloride?
The InChIKey is NPNFYWDFZPZPMX-SZIIPQGCSA-N. The full InChI is InChI=1S/C26H31ClN2O5.C25H30ClN3O4.C25H28ClN3O3.C22H35NO6.C16H26N2O4.C12H20O4.C10H17NO3.C9H6ClNO2.2ClH/c1-34-26(33)21(12-16-5-2-3-8-22(16)30)29-25(32)18(11-15-9-10-15)14-23(31)20-13-17-6-4-7-19(27)24(17)28-20;26-18-6-3-5-16-12-19(28-23(16)18)22(31)13-17(10-14-8-9-14)25(33)29-20(24(27)32)11-15-4-1-2-7-21(15)30;26-20-6-3-5-17-12-21(29-24(17)20)23(31)13-18(10-15-8-9-15)25(32)28-19(14-27)11-16-4-1-2-7-22(16)30;1-22(2,3)29-19(25)13-16(11-14-9-10-14)20(26)23-17(21(27)28-4)12-15-7-5-6-8-18(15)24;1-22-16(21)13(9-11-4-2-3-5-14(11)19)18-15(20)12(17)8-10-6-7-10;1-12(2,3)16-10(13)7-9(11(14)15)6-8-4-5-8;1-14-10(13)8(11)6-7-4-2-3-5-9(7)12;10-6-3-1-2-5-4-7(9(12)13)11-8(5)6;;/h4,6-7,13,15-16,18,21,28H,2-3,5,8-12,14H2,1H3,(H,29,32);3,5-6,12,14-15,17,20,28H,1-2,4,7-11,13H2,(H2,27,32)(H,29,33);3,5-6,12,15-16,18-19,29H,1-2,4,7-11,13H2,(H,28,32);14-17H,5-13H2,1-4H3,(H,23,26);10-13H,2-9,17H2,1H3,(H,18,20);8-9H,4-7H2,1-3H3,(H,14,15);7-8H,2-6,11H2,1H3;1-4,11H,(H,12,13);2*1H/t16-,18+,21-;15-,17+,20-;16-,18+,19-;15-,16+,17-;11-,12-,13-;9-;7-,8-;;;/m0000010.../s1.
What are the key properties of (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl (3R)-3-(cyclopropylmethyl)-4-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-4-oxobutanoate;7-chloro-1H-indole-2-carboxylic acid;(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;dihydrochloride?
(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl (3R)-3-(cyclopropylmethyl)-4-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-4-oxobutanoate;7-chloro-1H-indole-2-carboxylic acid;(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;dihydrochloride has a molecular weight of 2828.93 g/mol, XLogP of 23.60, 54 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl (3R)-3-(cyclopropylmethyl)-4-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-4-oxobutanoate;7-chloro-1H-indole-2-carboxylic acid;(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;dihydrochloride is sourced from PubChem (CID 167532514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).