N-[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[5-(3,5-dimethylphenyl)pentan-2-ylamino]-1-oxopropan-2-yl]-2-[(2-formamidoacetyl)amino]-4-oxobutanamide

C41H55N5O6 — CID 162757920

About N-[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[5-(3,5-dimethylphenyl)pentan-2-ylamino]-1-oxopropan-2-yl]-2-[(2-formamidoacetyl)amino]-4-oxobutanamide

N-[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[5-(3,5-dimethylphenyl)pentan-2-ylamino]-1-oxopropan-2-yl]-2-[(2-formamidoacetyl)amino]-4-oxobutanamide (PubChem CID 162757920) has the molecular formula C41H55N5O6 and a molecular weight of 713.92 g/mol. Its IUPAC name is N-[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[5-(3,5-dimethylphenyl)pentan-2-ylamino]-1-oxopropan-2-yl]-2-[(2-formamidoacetyl)amino]-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[5-(3,5-dimethylphenyl)pentan-2-ylamino]-1-oxopropan-2-yl]-2-[(2-formamidoacetyl)amino]-4-oxobutanamide
• PubChem CID: 162757920
• Molecular Formula: C41H55N5O6
• Molecular Weight: 713.92 g/mol
• Exact Mass: 713.42
• IUPAC Name: N-[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[5-(3,5-dimethylphenyl)pentan-2-ylamino]-1-oxopropan-2-yl]-2-[(2-formamidoacetyl)amino]-4-oxobutanamide
• SMILES: CCc1cc(OCCCCN)ccc1-c1ccc(C[C@H](NC(=O)C(CC=O)NC(=O)CNC=O)C(=O)NC(C)CCCc2cc(C)cc(C)c2)cc1
• InChI: InChI=1S/C41H55N5O6/c1-5-33-25-35(52-20-7-6-18-42)15-16-36(33)34-13-11-31(12-14-34)24-38(46-40(50)37(17-19-47)45-39(49)26-43-27-48)41(51)44-30(4)9-8-10-32-22-28(2)21-29(3)23-32/h11-16,19,21-23,25,27,30,37-38H,5-10,17-18,20,24,26,42H2,1-4H3,(H,43,48)(H,44,51)(H,45,49)(H,46,50)/t30?,37?,38-/m0/s1
• InChIKey: DTHYTJBFKWZOSY-LXILLEILSA-N
• XLogP: 4.03
• TPSA: 168.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.92
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[5-(3,5-dimethylphenyl)pentan-2-ylamino]-1-oxopropan-2-yl]-2-[(2-formamidoacetyl)amino]-4-oxobutanamide?

The IUPAC name of N-[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[5-(3,5-dimethylphenyl)pentan-2-ylamino]-1-oxopropan-2-yl]-2-[(2-formamidoacetyl)amino]-4-oxobutanamide (CID 162757920) is N-[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[5-(3,5-dimethylphenyl)pentan-2-ylamino]-1-oxopropan-2-yl]-2-[(2-formamidoacetyl)amino]-4-oxobutanamide.

What is the SMILES notation for N-[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[5-(3,5-dimethylphenyl)pentan-2-ylamino]-1-oxopropan-2-yl]-2-[(2-formamidoacetyl)amino]-4-oxobutanamide?

The canonical SMILES for N-[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[5-(3,5-dimethylphenyl)pentan-2-ylamino]-1-oxopropan-2-yl]-2-[(2-formamidoacetyl)amino]-4-oxobutanamide is CCc1cc(OCCCCN)ccc1-c1ccc(C[C@H](NC(=O)C(CC=O)NC(=O)CNC=O)C(=O)NC(C)CCCc2cc(C)cc(C)c2)cc1.

What is the InChIKey of N-[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[5-(3,5-dimethylphenyl)pentan-2-ylamino]-1-oxopropan-2-yl]-2-[(2-formamidoacetyl)amino]-4-oxobutanamide?

The InChIKey is DTHYTJBFKWZOSY-LXILLEILSA-N. The full InChI is InChI=1S/C41H55N5O6/c1-5-33-25-35(52-20-7-6-18-42)15-16-36(33)34-13-11-31(12-14-34)24-38(46-40(50)37(17-19-47)45-39(49)26-43-27-48)41(51)44-30(4)9-8-10-32-22-28(2)21-29(3)23-32/h11-16,19,21-23,25,27,30,37-38H,5-10,17-18,20,24,26,42H2,1-4H3,(H,43,48)(H,44,51)(H,45,49)(H,46,50)/t30?,37?,38-/m0/s1.

What are the key properties of N-[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[5-(3,5-dimethylphenyl)pentan-2-ylamino]-1-oxopropan-2-yl]-2-[(2-formamidoacetyl)amino]-4-oxobutanamide?

N-[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[5-(3,5-dimethylphenyl)pentan-2-ylamino]-1-oxopropan-2-yl]-2-[(2-formamidoacetyl)amino]-4-oxobutanamide has a molecular weight of 713.92 g/mol, XLogP of 4.03, 23 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[5-(3,5-dimethylphenyl)pentan-2-ylamino]-1-oxopropan-2-yl]-2-[(2-formamidoacetyl)amino]-4-oxobutanamide is sourced from PubChem (CID 162757920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).