(4S)-5-[[(2S)-1-[[(2S)-7-amino-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid

C35H48N6O11 — CID 167668170

About (4S)-5-[[(2S)-1-[[(2S)-7-amino-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-7-amino-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid (PubChem CID 167668170) has the molecular formula C35H48N6O11 and a molecular weight of 728.80 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-7-amino-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-7-amino-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 167668170
• Molecular Formula: C35H48N6O11
• Molecular Weight: 728.80 g/mol
• Exact Mass: 728.34
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-7-amino-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C35H48N6O11/c1-20(2)30(40-32(49)24(14-17-29(46)47)38-26(43)18-41-27(44)15-16-28(41)45)33(50)39-23(8-6-7-9-25(36)42)31(48)37-22-12-10-21(11-13-22)19-52-34(51)35(3,4)5/h10-13,15-16,20,23-24,30H,6-9,14,17-19H2,1-5H3,(H2,36,42)(H,37,48)(H,38,43)(H,39,50)(H,40,49)(H,46,47)/t23-,24-,30-/m0/s1
• InChIKey: CGDHYDFMUQENDO-JYUFKMNQSA-N
• XLogP: 0.66
• TPSA: 260.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.80
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-7-amino-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-7-amino-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid (CID 167668170) is (4S)-5-[[(2S)-1-[[(2S)-7-amino-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-7-amino-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-7-amino-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-7-amino-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid?

The InChIKey is CGDHYDFMUQENDO-JYUFKMNQSA-N. The full InChI is InChI=1S/C35H48N6O11/c1-20(2)30(40-32(49)24(14-17-29(46)47)38-26(43)18-41-27(44)15-16-28(41)45)33(50)39-23(8-6-7-9-25(36)42)31(48)37-22-12-10-21(11-13-22)19-52-34(51)35(3,4)5/h10-13,15-16,20,23-24,30H,6-9,14,17-19H2,1-5H3,(H2,36,42)(H,37,48)(H,38,43)(H,39,50)(H,40,49)(H,46,47)/t23-,24-,30-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-7-amino-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-7-amino-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid has a molecular weight of 728.80 g/mol, XLogP of 0.66, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-7-amino-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 167668170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).