1-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-3-carboxylic acid;[1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-3-yl]methanol

C58H70Cl6N14O7 — CID 158379475

IUPAC1-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-3-carboxylic acid;[1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-3-yl]methanol
SMILESCn1nc(-c2cccc(Cl)c2Cl)cc1N1CCCC(C(=O)O)C1.Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCCC(CO)C1.Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCN(C(=O)CNC(=O)[C@H](N=C(N)N)C2CCCCC2)C(C(=O)O)C1
InChIInChI=1S/C26H34Cl2N8O4.C16H17Cl2N3O2.C16H19Cl2N3O/c1-34-20(12-18(33-34)16-8-5-9-17(27)22(16)28)35-10-11-36(19(14-35)25(39)40)21(37)13-31-24(38)23(32-26(29)30)15-6-3-2-4-7-15;1-20-14(21-7-3-4-10(9-21)16(22)23)8-13(19-20)11-5-2-6-12(17)15(11)18;1-20-15(21-7-3-4-11(9-21)10-22)8-14(19-20)12-5-2-6-13(17)16(12)18/h5,8-9,12,15,19,23H,2-4,6-7,10-11,13-14H2,1H3,(H,31,38)(H,39,40)(H4,29,30,32);2,5-6,8,10H,3-4,7,9H2,1H3,(H,22,23);2,5-6,8,11,22H,3-4,7,9-10H2,1H3/t19?,23-;;/m1../s1
InChIKeyGVPNJHMRYNOXCJ-IWSXYGJGSA-N
MW1288.01 g/mol
LogP9.13
Rot. Bonds14

About 1-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-3-carboxylic acid;[1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-3-yl]methanol

1-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-3-carboxylic acid;[1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-3-yl]methanol (PubChem CID 158379475) has the molecular formula C58H70Cl6N14O7 and a molecular weight of 1288.01 g/mol. Its IUPAC name is 1-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-3-carboxylic acid;[1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name1-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-3-carboxylic acid;[1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-3-yl]methanol
PubChem CID158379475
Molecular FormulaC58H70Cl6N14O7
Molecular Weight1288.01 g/mol
Exact Mass1284.37
IUPAC Name1-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-3-carboxylic acid;[1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-3-yl]methanol
SMILESCn1nc(-c2cccc(Cl)c2Cl)cc1N1CCCC(C(=O)O)C1.Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCCC(CO)C1.Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCN(C(=O)CNC(=O)[C@H](N=C(N)N)C2CCCCC2)C(C(=O)O)C1
InChIInChI=1S/C26H34Cl2N8O4.C16H17Cl2N3O2.C16H19Cl2N3O/c1-34-20(12-18(33-34)16-8-5-9-17(27)22(16)28)35-10-11-36(19(14-35)25(39)40)21(37)13-31-24(38)23(32-26(29)30)15-6-3-2-4-7-15;1-20-14(21-7-3-4-10(9-21)16(22)23)8-13(19-20)11-5-2-6-12(17)15(11)18;1-20-15(21-7-3-4-11(9-21)10-22)8-14(19-20)12-5-2-6-13(17)16(12)18/h5,8-9,12,15,19,23H,2-4,6-7,10-11,13-14H2,1H3,(H,31,38)(H,39,40)(H4,29,30,32);2,5-6,8,10H,3-4,7,9H2,1H3,(H,22,23);2,5-6,8,11,22H,3-4,7,9-10H2,1H3/t19?,23-;;/m1../s1
InChIKeyGVPNJHMRYNOXCJ-IWSXYGJGSA-N
XLogP9.13
TPSA271.82 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001288.01
LogP ≤ 59.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-3-carboxylic acid;[1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-3-carboxylic acid;[1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-3-yl]methanol?
The IUPAC name of 1-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-3-carboxylic acid;[1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-3-yl]methanol (CID 158379475) is 1-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-3-carboxylic acid;[1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-3-yl]methanol.
What is the SMILES notation for 1-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-3-carboxylic acid;[1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-3-yl]methanol?
The canonical SMILES for 1-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-3-carboxylic acid;[1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-3-yl]methanol is Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCCC(C(=O)O)C1.Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCCC(CO)C1.Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCN(C(=O)CNC(=O)[C@H](N=C(N)N)C2CCCCC2)C(C(=O)O)C1.
What is the InChIKey of 1-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-3-carboxylic acid;[1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-3-yl]methanol?
The InChIKey is GVPNJHMRYNOXCJ-IWSXYGJGSA-N. The full InChI is InChI=1S/C26H34Cl2N8O4.C16H17Cl2N3O2.C16H19Cl2N3O/c1-34-20(12-18(33-34)16-8-5-9-17(27)22(16)28)35-10-11-36(19(14-35)25(39)40)21(37)13-31-24(38)23(32-26(29)30)15-6-3-2-4-7-15;1-20-14(21-7-3-4-10(9-21)16(22)23)8-13(19-20)11-5-2-6-12(17)15(11)18;1-20-15(21-7-3-4-11(9-21)10-22)8-14(19-20)12-5-2-6-13(17)16(12)18/h5,8-9,12,15,19,23H,2-4,6-7,10-11,13-14H2,1H3,(H,31,38)(H,39,40)(H4,29,30,32);2,5-6,8,10H,3-4,7,9H2,1H3,(H,22,23);2,5-6,8,11,22H,3-4,7,9-10H2,1H3/t19?,23-;;/m1../s1.
What are the key properties of 1-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-3-carboxylic acid;[1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-3-yl]methanol?
1-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-3-carboxylic acid;[1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-3-yl]methanol has a molecular weight of 1288.01 g/mol, XLogP of 9.13, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-3-carboxylic acid;[1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 158379475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).