2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride

C38H46Cl2N8O2 — CID 166632331

IUPAC2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=NCCC[C@@H]1C(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@H](CCCN=C(N)N)C(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H44N8O2.2ClH/c39-37(40)43-23-7-13-33-36(48)46(26-28-17-21-32(22-18-28)30-11-5-2-6-12-30)34(14-8-24-44-38(41)42)35(47)45(33)25-27-15-19-31(20-16-27)29-9-3-1-4-10-29;;/h1-6,9-12,15-22,33-34H,7-8,13-14,23-26H2,(H4,39,40,43)(H4,41,42,44);2*1H/t33-,34-;;/m1../s1
InChIKeyKAZJYCJBNJZNJQ-LRKCTVFQSA-N
MW717.75 g/mol
LogP5.08
Rot. Bonds14

About 2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride

2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride (PubChem CID 166632331) has the molecular formula C38H46Cl2N8O2 and a molecular weight of 717.75 g/mol. Its IUPAC name is 2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride
PubChem CID166632331
Molecular FormulaC38H46Cl2N8O2
Molecular Weight717.75 g/mol
Exact Mass716.31
IUPAC Name2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=NCCC[C@@H]1C(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@H](CCCN=C(N)N)C(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H44N8O2.2ClH/c39-37(40)43-23-7-13-33-36(48)46(26-28-17-21-32(22-18-28)30-11-5-2-6-12-30)34(14-8-24-44-38(41)42)35(47)45(33)25-27-15-19-31(20-16-27)29-9-3-1-4-10-29;;/h1-6,9-12,15-22,33-34H,7-8,13-14,23-26H2,(H4,39,40,43)(H4,41,42,44);2*1H/t33-,34-;;/m1../s1
InChIKeyKAZJYCJBNJZNJQ-LRKCTVFQSA-N
XLogP5.08
TPSA169.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.75
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride?
The IUPAC name of 2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride (CID 166632331) is 2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride?
The canonical SMILES for 2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride is Cl.Cl.NC(N)=NCCC[C@@H]1C(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@H](CCCN=C(N)N)C(=O)N1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride?
The InChIKey is KAZJYCJBNJZNJQ-LRKCTVFQSA-N. The full InChI is InChI=1S/C38H44N8O2.2ClH/c39-37(40)43-23-7-13-33-36(48)46(26-28-17-21-32(22-18-28)30-11-5-2-6-12-30)34(14-8-24-44-38(41)42)35(47)45(33)25-27-15-19-31(20-16-27)29-9-3-1-4-10-29;;/h1-6,9-12,15-22,33-34H,7-8,13-14,23-26H2,(H4,39,40,43)(H4,41,42,44);2*1H/t33-,34-;;/m1../s1.
What are the key properties of 2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride?
2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride has a molecular weight of 717.75 g/mol, XLogP of 5.08, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride is sourced from PubChem (CID 166632331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).