(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-3-cyclopropylpropanamide;(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)-4-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-3-(cyclopropylmethyl)-4-oxobutanoate;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)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride

C114H168Cl3N11O27 — CID 163596544

About (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-3-cyclopropylpropanamide;(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)-4-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-3-(cyclopropylmethyl)-4-oxobutanoate;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)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride

(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-3-cyclopropylpropanamide;(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)-4-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-3-(cyclopropylmethyl)-4-oxobutanoate;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)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride (PubChem CID 163596544) has the molecular formula C114H168Cl3N11O27 and a molecular weight of 2231.01 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-3-cyclopropylpropanamide;(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)-4-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-3-(cyclopropylmethyl)-4-oxobutanoate;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)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-3-cyclopropylpropanamide;(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)-4-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-3-(cyclopropylmethyl)-4-oxobutanoate;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)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride
• PubChem CID: 163596544
• Molecular Formula: C114H168Cl3N11O27
• Molecular Weight: 2231.01 g/mol
• Exact Mass: 2228.12
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-3-cyclopropylpropanamide;(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)-4-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-3-(cyclopropylmethyl)-4-oxobutanoate;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)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride
• SMILES: CC(C)(C)OC(=O)C[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCCCC1=O)C(N)=O.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.Cl.NC(=O)[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](N)CC1CC1.O=C(O)c1cc2cccc(Cl)c2[nH]1
• InChI: InChI=1S/C25H30ClN3O4.C22H35NO6.C21H34N2O5.C15H25N3O3.C12H20O4.C10H17NO3.C9H6ClNO2.ClH/c26-18-6-3-5-16-12-19(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;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;1-21(2,3)28-18(25)12-15(10-13-8-9-13)20(27)23-16(19(22)26)11-14-6-4-5-7-17(14)24;16-11(7-9-5-6-9)15(21)18-12(14(17)20)8-10-3-1-2-4-13(10)19;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;/h3,5-6,12,14-15,17,20,28H,1-2,4,7-11,13H2,(H2,27,32)(H,29,33);14-17H,5-13H2,1-4H3,(H,23,26);13-16H,4-12H2,1-3H3,(H2,22,26)(H,23,27);9-12H,1-8,16H2,(H2,17,20)(H,18,21);8-9H,4-7H2,1-3H3,(H,14,15);7-8H,2-6,11H2,1H3;1-4,11H,(H,12,13);1H/t15-,17+,20-;15-,16+,17-;14-,15+,16-;10-,11-,12-;9-;7-,8-;;/m000010../s1
• InChIKey: DOIWVCLNLURBPJ-FBDYGAETSA-N
• XLogP: 15.16
• TPSA: 637.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 44
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2231.01
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-3-cyclopropylpropanamide;(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)-4-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-3-(cyclopropylmethyl)-4-oxobutanoate;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)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-3-cyclopropylpropanamide;(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)-4-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-3-(cyclopropylmethyl)-4-oxobutanoate;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)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride (CID 163596544) is (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-3-cyclopropylpropanamide;(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)-4-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-3-(cyclopropylmethyl)-4-oxobutanoate;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)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-3-cyclopropylpropanamide;(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)-4-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-3-(cyclopropylmethyl)-4-oxobutanoate;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)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-3-cyclopropylpropanamide;(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)-4-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-3-(cyclopropylmethyl)-4-oxobutanoate;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)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride is CC(C)(C)OC(=O)C[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCCCC1=O)C(N)=O.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.Cl.NC(=O)[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](N)CC1CC1.O=C(O)c1cc2cccc(Cl)c2[nH]1.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-3-cyclopropylpropanamide;(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)-4-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-3-(cyclopropylmethyl)-4-oxobutanoate;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)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride?

The InChIKey is DOIWVCLNLURBPJ-FBDYGAETSA-N. The full InChI is InChI=1S/C25H30ClN3O4.C22H35NO6.C21H34N2O5.C15H25N3O3.C12H20O4.C10H17NO3.C9H6ClNO2.ClH/c26-18-6-3-5-16-12-19(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;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;1-21(2,3)28-18(25)12-15(10-13-8-9-13)20(27)23-16(19(22)26)11-14-6-4-5-7-17(14)24;16-11(7-9-5-6-9)15(21)18-12(14(17)20)8-10-3-1-2-4-13(10)19;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;/h3,5-6,12,14-15,17,20,28H,1-2,4,7-11,13H2,(H2,27,32)(H,29,33);14-17H,5-13H2,1-4H3,(H,23,26);13-16H,4-12H2,1-3H3,(H2,22,26)(H,23,27);9-12H,1-8,16H2,(H2,17,20)(H,18,21);8-9H,4-7H2,1-3H3,(H,14,15);7-8H,2-6,11H2,1H3;1-4,11H,(H,12,13);1H/t15-,17+,20-;15-,16+,17-;14-,15+,16-;10-,11-,12-;9-;7-,8-;;/m000010../s1.

What are the key properties of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-3-cyclopropylpropanamide;(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)-4-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-3-(cyclopropylmethyl)-4-oxobutanoate;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)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride?

(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-3-cyclopropylpropanamide;(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)-4-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-3-(cyclopropylmethyl)-4-oxobutanoate;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)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride has a molecular weight of 2231.01 g/mol, XLogP of 15.16, 44 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-3-cyclopropylpropanamide;(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)-4-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]amino]-3-(cyclopropylmethyl)-4-oxobutanoate;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)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride is sourced from PubChem (CID 163596544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).