2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-hydroxy-4-phenylbutan-2-yl]butanediamide

C30H39ClN6O4 — CID 91059012

About 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-hydroxy-4-phenylbutan-2-yl]butanediamide

2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-hydroxy-4-phenylbutan-2-yl]butanediamide (PubChem CID 91059012) has the molecular formula C30H39ClN6O4 and a molecular weight of 583.13 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-hydroxy-4-phenylbutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-hydroxy-4-phenylbutan-2-yl]butanediamide
• PubChem CID: 91059012
• Molecular Formula: C30H39ClN6O4
• Molecular Weight: 583.13 g/mol
• Exact Mass: 582.27
• IUPAC Name: 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-hydroxy-4-phenylbutan-2-yl]butanediamide
• SMILES: NCCN(CCN)C(=O)CC(N)C(=O)NC(CCc1ccccc1)C(O)Nc1ccc(Oc2ccccc2Cl)cc1
• InChI: InChI=1S/C30H39ClN6O4/c31-24-8-4-5-9-27(24)41-23-13-11-22(12-14-23)35-30(40)26(15-10-21-6-2-1-3-7-21)36-29(39)25(34)20-28(38)37(18-16-32)19-17-33/h1-9,11-14,25-26,30,35,40H,10,15-20,32-34H2,(H,36,39)
• InChIKey: HWSQGDWCARLHSB-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 168.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.13
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-hydroxy-4-phenylbutan-2-yl]butanediamide?

The IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-hydroxy-4-phenylbutan-2-yl]butanediamide (CID 91059012) is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-hydroxy-4-phenylbutan-2-yl]butanediamide.

What is the SMILES notation for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-hydroxy-4-phenylbutan-2-yl]butanediamide?

The canonical SMILES for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-hydroxy-4-phenylbutan-2-yl]butanediamide is NCCN(CCN)C(=O)CC(N)C(=O)NC(CCc1ccccc1)C(O)Nc1ccc(Oc2ccccc2Cl)cc1.

What is the InChIKey of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-hydroxy-4-phenylbutan-2-yl]butanediamide?

The InChIKey is HWSQGDWCARLHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O4/c31-24-8-4-5-9-27(24)41-23-13-11-22(12-14-23)35-30(40)26(15-10-21-6-2-1-3-7-21)36-29(39)25(34)20-28(38)37(18-16-32)19-17-33/h1-9,11-14,25-26,30,35,40H,10,15-20,32-34H2,(H,36,39).

What are the key properties of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-hydroxy-4-phenylbutan-2-yl]butanediamide?

2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-hydroxy-4-phenylbutan-2-yl]butanediamide has a molecular weight of 583.13 g/mol, XLogP of 2.44, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-hydroxy-4-phenylbutan-2-yl]butanediamide is sourced from PubChem (CID 91059012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).