N-[4-[[4-(aminomethyl)phenyl]carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanamide

C40H50N4O6 — CID 20703013

About N-[4-[[4-(aminomethyl)phenyl]carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanamide

N-[4-[[4-(aminomethyl)phenyl]carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanamide (PubChem CID 20703013) has the molecular formula C40H50N4O6 and a molecular weight of 682.86 g/mol. Its IUPAC name is N-[4-[[4-(aminomethyl)phenyl]carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanamide.

Molecular Properties

• Compound Name: N-[4-[[4-(aminomethyl)phenyl]carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanamide
• PubChem CID: 20703013
• Molecular Formula: C40H50N4O6
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.37
• IUPAC Name: N-[4-[[4-(aminomethyl)phenyl]carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanamide
• SMILES: CCC(C)(C)c1ccc(OC(C)C(=O)Nc2cc(O)c(NC(=O)Nc3ccc(CN)cc3)cc2Oc2ccc(OC)cc2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C40H50N4O6/c1-9-39(4,5)27-13-20-35(31(21-27)40(6,7)10-2)49-25(3)37(46)43-33-22-34(45)32(23-36(33)50-30-18-16-29(48-8)17-19-30)44-38(47)42-28-14-11-26(24-41)12-15-28/h11-23,25,45H,9-10,24,41H2,1-8H3,(H,43,46)(H2,42,44,47)
• InChIKey: ZSKYSFKXWVPKHO-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 144.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(aminomethyl)phenyl]carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanamide?

The IUPAC name of N-[4-[[4-(aminomethyl)phenyl]carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanamide (CID 20703013) is N-[4-[[4-(aminomethyl)phenyl]carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanamide.

What is the SMILES notation for N-[4-[[4-(aminomethyl)phenyl]carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanamide?

The canonical SMILES for N-[4-[[4-(aminomethyl)phenyl]carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanamide is CCC(C)(C)c1ccc(OC(C)C(=O)Nc2cc(O)c(NC(=O)Nc3ccc(CN)cc3)cc2Oc2ccc(OC)cc2)c(C(C)(C)CC)c1.

What is the InChIKey of N-[4-[[4-(aminomethyl)phenyl]carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanamide?

The InChIKey is ZSKYSFKXWVPKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O6/c1-9-39(4,5)27-13-20-35(31(21-27)40(6,7)10-2)49-25(3)37(46)43-33-22-34(45)32(23-36(33)50-30-18-16-29(48-8)17-19-30)44-38(47)42-28-14-11-26(24-41)12-15-28/h11-23,25,45H,9-10,24,41H2,1-8H3,(H,43,46)(H2,42,44,47).

What are the key properties of N-[4-[[4-(aminomethyl)phenyl]carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanamide?

N-[4-[[4-(aminomethyl)phenyl]carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanamide has a molecular weight of 682.86 g/mol, XLogP of 9.08, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(aminomethyl)phenyl]carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanamide is sourced from PubChem (CID 20703013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).