N'-(2-aminoethyl)ethane-1,2-diamine;bis(2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide);tert-butyl N-[2-[3-[[2-(3-cyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]-2-hydroxy-2-phenylethyl]-N-cyclopropylcarbamate;methane;hydrochloride

C99H117ClN16O8 — CID 159265448

About N'-(2-aminoethyl)ethane-1,2-diamine;bis(2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide);tert-butyl N-[2-[3-[[2-(3-cyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]-2-hydroxy-2-phenylethyl]-N-cyclopropylcarbamate;methane;hydrochloride

N'-(2-aminoethyl)ethane-1,2-diamine;bis(2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide);tert-butyl N-[2-[3-[[2-(3-cyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]-2-hydroxy-2-phenylethyl]-N-cyclopropylcarbamate;methane;hydrochloride (PubChem CID 159265448) has the molecular formula C99H117ClN16O8 and a molecular weight of 1694.58 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine;bis(2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide);tert-butyl N-[2-[3-[[2-(3-cyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]-2-hydroxy-2-phenylethyl]-N-cyclopropylcarbamate;methane;hydrochloride.

Molecular Properties

• Compound Name: N'-(2-aminoethyl)ethane-1,2-diamine;bis(2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide);tert-butyl N-[2-[3-[[2-(3-cyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]-2-hydroxy-2-phenylethyl]-N-cyclopropylcarbamate;methane;hydrochloride
• PubChem CID: 159265448
• Molecular Formula: C99H117ClN16O8
• Molecular Weight: 1694.58 g/mol
• Exact Mass: 1692.89
• IUPAC Name: N'-(2-aminoethyl)ethane-1,2-diamine;bis(2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide);tert-butyl N-[2-[3-[[2-(3-cyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]-2-hydroxy-2-phenylethyl]-N-cyclopropylcarbamate;methane;hydrochloride
• SMILES: C.Cc1cc(C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccccc3)c2)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccccc3)c2)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cccc(C(O)(CN(C(=O)OC(C)(C)C)C3CC3)c3ccccc3)c2)n(-c2cccc(C#N)c2)n1.Cl.NCCNCCN
• InChI: InChI=1S/C34H35N5O4.2C30H32N4O2.C4H13N3.CH4.ClH/c1-23-18-30(39(37-23)29-15-8-10-24(19-29)21-35)31(40)36-27-14-9-13-26(20-27)34(42,25-11-6-5-7-12-25)22-38(28-16-17-28)32(41)43-33(2,3)4;2*1-21-17-28(34(33-21)27-12-5-7-23(18-27)20-31)29(35)32-26-11-6-10-25(19-26)30(36,16-15-22-13-14-22)24-8-3-2-4-9-24;5-1-3-7-4-2-6;;/h5-15,18-20,28,42H,16-17,22H2,1-4H3,(H,36,40);2*2-12,17-19,22,36H,13-16,20,31H2,1H3,(H,32,35);7H,1-6H2;1H4;1H
• InChIKey: BEXHCSVQZNEUGJ-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 370.89 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1694.58
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;bis(2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide);tert-butyl N-[2-[3-[[2-(3-cyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]-2-hydroxy-2-phenylethyl]-N-cyclopropylcarbamate;methane;hydrochloride?

The IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;bis(2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide);tert-butyl N-[2-[3-[[2-(3-cyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]-2-hydroxy-2-phenylethyl]-N-cyclopropylcarbamate;methane;hydrochloride (CID 159265448) is N'-(2-aminoethyl)ethane-1,2-diamine;bis(2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide);tert-butyl N-[2-[3-[[2-(3-cyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]-2-hydroxy-2-phenylethyl]-N-cyclopropylcarbamate;methane;hydrochloride.

What is the SMILES notation for N'-(2-aminoethyl)ethane-1,2-diamine;bis(2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide);tert-butyl N-[2-[3-[[2-(3-cyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]-2-hydroxy-2-phenylethyl]-N-cyclopropylcarbamate;methane;hydrochloride?

The canonical SMILES for N'-(2-aminoethyl)ethane-1,2-diamine;bis(2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide);tert-butyl N-[2-[3-[[2-(3-cyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]-2-hydroxy-2-phenylethyl]-N-cyclopropylcarbamate;methane;hydrochloride is C.Cc1cc(C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccccc3)c2)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccccc3)c2)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cccc(C(O)(CN(C(=O)OC(C)(C)C)C3CC3)c3ccccc3)c2)n(-c2cccc(C#N)c2)n1.Cl.NCCNCCN.

What is the InChIKey of N'-(2-aminoethyl)ethane-1,2-diamine;bis(2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide);tert-butyl N-[2-[3-[[2-(3-cyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]-2-hydroxy-2-phenylethyl]-N-cyclopropylcarbamate;methane;hydrochloride?

The InChIKey is BEXHCSVQZNEUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O4.2C30H32N4O2.C4H13N3.CH4.ClH/c1-23-18-30(39(37-23)29-15-8-10-24(19-29)21-35)31(40)36-27-14-9-13-26(20-27)34(42,25-11-6-5-7-12-25)22-38(28-16-17-28)32(41)43-33(2,3)4;2*1-21-17-28(34(33-21)27-12-5-7-23(18-27)20-31)29(35)32-26-11-6-10-25(19-26)30(36,16-15-22-13-14-22)24-8-3-2-4-9-24;5-1-3-7-4-2-6;;/h5-15,18-20,28,42H,16-17,22H2,1-4H3,(H,36,40);2*2-12,17-19,22,36H,13-16,20,31H2,1H3,(H,32,35);7H,1-6H2;1H4;1H.

What are the key properties of N'-(2-aminoethyl)ethane-1,2-diamine;bis(2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide);tert-butyl N-[2-[3-[[2-(3-cyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]-2-hydroxy-2-phenylethyl]-N-cyclopropylcarbamate;methane;hydrochloride?

N'-(2-aminoethyl)ethane-1,2-diamine;bis(2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide);tert-butyl N-[2-[3-[[2-(3-cyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]-2-hydroxy-2-phenylethyl]-N-cyclopropylcarbamate;methane;hydrochloride has a molecular weight of 1694.58 g/mol, XLogP of 16.13, 30 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminoethyl)ethane-1,2-diamine;bis(2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide);tert-butyl N-[2-[3-[[2-(3-cyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]-2-hydroxy-2-phenylethyl]-N-cyclopropylcarbamate;methane;hydrochloride is sourced from PubChem (CID 159265448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).