N-[2-[[1-[3-[acetyl(butyl)amino]propylamino]-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-amino-3-(4-fluorophenyl)-N-methylpropanamide

C34H50FN5O5 — CID 142116742

About N-[2-[[1-[3-[acetyl(butyl)amino]propylamino]-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-amino-3-(4-fluorophenyl)-N-methylpropanamide

N-[2-[[1-[3-[acetyl(butyl)amino]propylamino]-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-amino-3-(4-fluorophenyl)-N-methylpropanamide (PubChem CID 142116742) has the molecular formula C34H50FN5O5 and a molecular weight of 627.80 g/mol. Its IUPAC name is N-[2-[[1-[3-[acetyl(butyl)amino]propylamino]-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-amino-3-(4-fluorophenyl)-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[[1-[3-[acetyl(butyl)amino]propylamino]-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-amino-3-(4-fluorophenyl)-N-methylpropanamide
• PubChem CID: 142116742
• Molecular Formula: C34H50FN5O5
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.38
• IUPAC Name: N-[2-[[1-[3-[acetyl(butyl)amino]propylamino]-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-amino-3-(4-fluorophenyl)-N-methylpropanamide
• SMILES: CCCCN(CCCNC(=O)C(Cc1ccc(O)c(C(C)(C)C)c1)NC(=O)CN(C)C(=O)C(N)Cc1ccc(F)cc1)C(C)=O
• InChI: InChI=1S/C34H50FN5O5/c1-7-8-17-40(23(2)41)18-9-16-37-32(44)29(21-25-12-15-30(42)27(19-25)34(3,4)5)38-31(43)22-39(6)33(45)28(36)20-24-10-13-26(35)14-11-24/h10-15,19,28-29,42H,7-9,16-18,20-22,36H2,1-6H3,(H,37,44)(H,38,43)
• InChIKey: QEHPVMQDDZPXTP-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 145.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.80
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[3-[acetyl(butyl)amino]propylamino]-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-amino-3-(4-fluorophenyl)-N-methylpropanamide?

The IUPAC name of N-[2-[[1-[3-[acetyl(butyl)amino]propylamino]-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-amino-3-(4-fluorophenyl)-N-methylpropanamide (CID 142116742) is N-[2-[[1-[3-[acetyl(butyl)amino]propylamino]-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-amino-3-(4-fluorophenyl)-N-methylpropanamide.

What is the SMILES notation for N-[2-[[1-[3-[acetyl(butyl)amino]propylamino]-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-amino-3-(4-fluorophenyl)-N-methylpropanamide?

The canonical SMILES for N-[2-[[1-[3-[acetyl(butyl)amino]propylamino]-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-amino-3-(4-fluorophenyl)-N-methylpropanamide is CCCCN(CCCNC(=O)C(Cc1ccc(O)c(C(C)(C)C)c1)NC(=O)CN(C)C(=O)C(N)Cc1ccc(F)cc1)C(C)=O.

What is the InChIKey of N-[2-[[1-[3-[acetyl(butyl)amino]propylamino]-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-amino-3-(4-fluorophenyl)-N-methylpropanamide?

The InChIKey is QEHPVMQDDZPXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50FN5O5/c1-7-8-17-40(23(2)41)18-9-16-37-32(44)29(21-25-12-15-30(42)27(19-25)34(3,4)5)38-31(43)22-39(6)33(45)28(36)20-24-10-13-26(35)14-11-24/h10-15,19,28-29,42H,7-9,16-18,20-22,36H2,1-6H3,(H,37,44)(H,38,43).

What are the key properties of N-[2-[[1-[3-[acetyl(butyl)amino]propylamino]-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-amino-3-(4-fluorophenyl)-N-methylpropanamide?

N-[2-[[1-[3-[acetyl(butyl)amino]propylamino]-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-amino-3-(4-fluorophenyl)-N-methylpropanamide has a molecular weight of 627.80 g/mol, XLogP of 3.04, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[3-[acetyl(butyl)amino]propylamino]-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-amino-3-(4-fluorophenyl)-N-methylpropanamide is sourced from PubChem (CID 142116742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).