(2S)-4-amino-2-methylbutanoic acid;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N-[(3S)-4-(diethylamino)-3-methyl-4-oxobutyl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-methylbutanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride

C92H124Cl9N21O10 — CID 161343052

About (2S)-4-amino-2-methylbutanoic acid;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N-[(3S)-4-(diethylamino)-3-methyl-4-oxobutyl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-methylbutanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride

(2S)-4-amino-2-methylbutanoic acid;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N-[(3S)-4-(diethylamino)-3-methyl-4-oxobutyl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-methylbutanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride (PubChem CID 161343052) has the molecular formula C92H124Cl9N21O10 and a molecular weight of 2003.22 g/mol. Its IUPAC name is (2S)-4-amino-2-methylbutanoic acid;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N-[(3S)-4-(diethylamino)-3-methyl-4-oxobutyl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-methylbutanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride.

Molecular Properties

• Compound Name: (2S)-4-amino-2-methylbutanoic acid;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N-[(3S)-4-(diethylamino)-3-methyl-4-oxobutyl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-methylbutanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride
• PubChem CID: 161343052
• Molecular Formula: C92H124Cl9N21O10
• Molecular Weight: 2003.22 g/mol
• Exact Mass: 1997.70
• IUPAC Name: (2S)-4-amino-2-methylbutanoic acid;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N-[(3S)-4-(diethylamino)-3-methyl-4-oxobutyl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-methylbutanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride
• SMILES: CCN(CC)C(=O)[C@@H](C)CCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1.CCN(CC)C(=O)[C@H](CCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1)N=C(N)N.C[C@@H](CCN)C(=O)O.C[C@@H](CCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1)C(=O)O.Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(C(=O)Cl)CC1
• InChI: InChI=1S/C25H36Cl2N8O2.C25H35Cl2N5O2.C21H26Cl2N4O3.C16H16Cl3N3O.C5H11NO2/c1-4-34(5-2)23(36)19(31-24(28)29)9-12-30-25(37)35-13-10-16(11-14-35)21-15-20(32-33(21)3)17-7-6-8-18(26)22(17)27;1-5-31(6-2)24(33)17(3)10-13-28-25(34)32-14-11-18(12-15-32)22-16-21(29-30(22)4)19-8-7-9-20(26)23(19)27;1-13(20(28)29)6-9-24-21(30)27-10-7-14(8-11-27)18-12-17(25-26(18)2)15-4-3-5-16(22)19(15)23;1-21-14(10-5-7-22(8-6-10)16(19)23)9-13(20-21)11-3-2-4-12(17)15(11)18;1-4(2-3-6)5(7)8/h6-8,15-16,19H,4-5,9-14H2,1-3H3,(H,30,37)(H4,28,29,31);7-9,16-18H,5-6,10-15H2,1-4H3,(H,28,34);3-5,12-14H,6-11H2,1-2H3,(H,24,30)(H,28,29);2-4,9-10H,5-8H2,1H3;4H,2-3,6H2,1H3,(H,7,8)/t19-;17-;13-;;4-/m000.0/s1
• InChIKey: VMXRXNRXUVXEDD-GHODJLOESA-N
• XLogP: 17.74
• TPSA: 394.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2003.22
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-methylbutanoic acid;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N-[(3S)-4-(diethylamino)-3-methyl-4-oxobutyl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-methylbutanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride?

The IUPAC name of (2S)-4-amino-2-methylbutanoic acid;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N-[(3S)-4-(diethylamino)-3-methyl-4-oxobutyl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-methylbutanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride (CID 161343052) is (2S)-4-amino-2-methylbutanoic acid;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N-[(3S)-4-(diethylamino)-3-methyl-4-oxobutyl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-methylbutanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride.

What is the SMILES notation for (2S)-4-amino-2-methylbutanoic acid;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N-[(3S)-4-(diethylamino)-3-methyl-4-oxobutyl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-methylbutanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride?

The canonical SMILES for (2S)-4-amino-2-methylbutanoic acid;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N-[(3S)-4-(diethylamino)-3-methyl-4-oxobutyl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-methylbutanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride is CCN(CC)C(=O)[C@@H](C)CCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1.CCN(CC)C(=O)[C@H](CCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1)N=C(N)N.C[C@@H](CCN)C(=O)O.C[C@@H](CCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1)C(=O)O.Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(C(=O)Cl)CC1.

What is the InChIKey of (2S)-4-amino-2-methylbutanoic acid;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N-[(3S)-4-(diethylamino)-3-methyl-4-oxobutyl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-methylbutanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride?

The InChIKey is VMXRXNRXUVXEDD-GHODJLOESA-N. The full InChI is InChI=1S/C25H36Cl2N8O2.C25H35Cl2N5O2.C21H26Cl2N4O3.C16H16Cl3N3O.C5H11NO2/c1-4-34(5-2)23(36)19(31-24(28)29)9-12-30-25(37)35-13-10-16(11-14-35)21-15-20(32-33(21)3)17-7-6-8-18(26)22(17)27;1-5-31(6-2)24(33)17(3)10-13-28-25(34)32-14-11-18(12-15-32)22-16-21(29-30(22)4)19-8-7-9-20(26)23(19)27;1-13(20(28)29)6-9-24-21(30)27-10-7-14(8-11-27)18-12-17(25-26(18)2)15-4-3-5-16(22)19(15)23;1-21-14(10-5-7-22(8-6-10)16(19)23)9-13(20-21)11-3-2-4-12(17)15(11)18;1-4(2-3-6)5(7)8/h6-8,15-16,19H,4-5,9-14H2,1-3H3,(H,30,37)(H4,28,29,31);7-9,16-18H,5-6,10-15H2,1-4H3,(H,28,34);3-5,12-14H,6-11H2,1-2H3,(H,24,30)(H,28,29);2-4,9-10H,5-8H2,1H3;4H,2-3,6H2,1H3,(H,7,8)/t19-;17-;13-;;4-/m000.0/s1.

What are the key properties of (2S)-4-amino-2-methylbutanoic acid;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N-[(3S)-4-(diethylamino)-3-methyl-4-oxobutyl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-methylbutanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride?

(2S)-4-amino-2-methylbutanoic acid;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N-[(3S)-4-(diethylamino)-3-methyl-4-oxobutyl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-methylbutanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride has a molecular weight of 2003.22 g/mol, XLogP of 17.74, 28 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-methylbutanoic acid;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N-[(3S)-4-(diethylamino)-3-methyl-4-oxobutyl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-methylbutanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride is sourced from PubChem (CID 161343052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).