(3S,6R)-3-amino-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptanoic acid

C39H52N4O6 — CID 165026459

About (3S,6R)-3-amino-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptanoic acid

(3S,6R)-3-amino-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptanoic acid (PubChem CID 165026459) has the molecular formula C39H52N4O6 and a molecular weight of 672.87 g/mol. Its IUPAC name is (3S,6R)-3-amino-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptanoic acid.

Molecular Properties

• Compound Name: (3S,6R)-3-amino-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptanoic acid
• PubChem CID: 165026459
• Molecular Formula: C39H52N4O6
• Molecular Weight: 672.87 g/mol
• Exact Mass: 672.39
• IUPAC Name: (3S,6R)-3-amino-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptanoic acid
• SMILES: CCc1cc(OCCCCN)ccc1-c1ccc(C[C@H](CC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(N)=O)cc1
• InChI: InChI=1S/C39H52N4O6/c1-4-29-22-32(49-17-6-5-16-40)14-15-33(29)30-12-10-27(11-13-30)21-31(23-36(44)34(41)24-37(45)46)39(48)43-35(38(42)47)9-7-8-28-19-25(2)18-26(3)20-28/h10-15,18-20,22,31,34-35H,4-9,16-17,21,23-24,40-41H2,1-3H3,(H2,42,47)(H,43,48)(H,45,46)/t31-,34+,35+/m1/s1
• InChIKey: LYQIZMQZNANKNJ-ZMAQEQNXSA-N
• XLogP: 4.56
• TPSA: 187.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.87
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-amino-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptanoic acid?

The IUPAC name of (3S,6R)-3-amino-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptanoic acid (CID 165026459) is (3S,6R)-3-amino-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptanoic acid.

What is the SMILES notation for (3S,6R)-3-amino-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptanoic acid?

The canonical SMILES for (3S,6R)-3-amino-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptanoic acid is CCc1cc(OCCCCN)ccc1-c1ccc(C[C@H](CC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(N)=O)cc1.

What is the InChIKey of (3S,6R)-3-amino-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptanoic acid?

The InChIKey is LYQIZMQZNANKNJ-ZMAQEQNXSA-N. The full InChI is InChI=1S/C39H52N4O6/c1-4-29-22-32(49-17-6-5-16-40)14-15-33(29)30-12-10-27(11-13-30)21-31(23-36(44)34(41)24-37(45)46)39(48)43-35(38(42)47)9-7-8-28-19-25(2)18-26(3)20-28/h10-15,18-20,22,31,34-35H,4-9,16-17,21,23-24,40-41H2,1-3H3,(H2,42,47)(H,43,48)(H,45,46)/t31-,34+,35+/m1/s1.

What are the key properties of (3S,6R)-3-amino-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptanoic acid?

(3S,6R)-3-amino-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptanoic acid has a molecular weight of 672.87 g/mol, XLogP of 4.56, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-3-amino-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptanoic acid is sourced from PubChem (CID 165026459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).