3-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C33H45N9O10 — CID 22182356

About 3-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 22182356) has the molecular formula C33H45N9O10 and a molecular weight of 727.78 g/mol. Its IUPAC name is 3-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 22182356
• Molecular Formula: C33H45N9O10
• Molecular Weight: 727.78 g/mol
• Exact Mass: 727.33
• IUPAC Name: 3-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(N)Cc1ccccc1)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C33H45N9O10/c34-21(14-19-8-3-1-4-9-19)28(47)40-22(12-7-13-37-33(35)36)29(48)38-17-26(44)39-23(16-27(45)46)30(49)42-25(18-43)31(50)41-24(32(51)52)15-20-10-5-2-6-11-20/h1-6,8-11,21-25,43H,7,12-18,34H2,(H,38,48)(H,39,44)(H,40,47)(H,41,50)(H,42,49)(H,45,46)(H,51,52)(H4,35,36,37)
• InChIKey: PGJGOFAFVLOHBM-UHFFFAOYSA-N
• XLogP: -3.54
• TPSA: 330.75 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.78
LogP ≤ 5	-3.54
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 22182356) is 3-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NC(N)=NCCCC(NC(=O)C(N)Cc1ccccc1)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 3-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is PGJGOFAFVLOHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N9O10/c34-21(14-19-8-3-1-4-9-19)28(47)40-22(12-7-13-37-33(35)36)29(48)38-17-26(44)39-23(16-27(45)46)30(49)42-25(18-43)31(50)41-24(32(51)52)15-20-10-5-2-6-11-20/h1-6,8-11,21-25,43H,7,12-18,34H2,(H,38,48)(H,39,44)(H,40,47)(H,41,50)(H,42,49)(H,45,46)(H,51,52)(H4,35,36,37).

What are the key properties of 3-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

3-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 727.78 g/mol, XLogP of -3.54, 22 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22182356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).