2-[2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]propanoylamino]acetic acid

C28H51N11O11 — CID 19607454

About 2-[2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]propanoylamino]acetic acid

2-[2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]propanoylamino]acetic acid (PubChem CID 19607454) has the molecular formula C28H51N11O11 and a molecular weight of 717.78 g/mol. Its IUPAC name is 2-[2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]propanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]propanoylamino]acetic acid
• PubChem CID: 19607454
• Molecular Formula: C28H51N11O11
• Molecular Weight: 717.78 g/mol
• Exact Mass: 717.38
• IUPAC Name: 2-[2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]propanoylamino]acetic acid
• SMILES: CC(C)CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(N)CO)C(=O)NCC(=O)NC(C)C(=O)NC(C)C(=O)NCC(=O)O
• InChI: InChI=1S/C28H51N11O11/c1-13(2)8-18(25(48)33-9-20(42)35-15(4)23(46)36-14(3)22(45)34-10-21(43)44)38-26(49)17(6-5-7-32-28(30)31)37-27(50)19(12-41)39-24(47)16(29)11-40/h13-19,40-41H,5-12,29H2,1-4H3,(H,33,48)(H,34,45)(H,35,42)(H,36,46)(H,37,50)(H,38,49)(H,39,47)(H,43,44)(H4,30,31,32)
• InChIKey: LBJANUJBQACJJA-UHFFFAOYSA-N
• XLogP: -6.82
• TPSA: 371.88 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.78
LogP ≤ 5	-6.82
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

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 2-[2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]propanoylamino]acetic acid?

The IUPAC name of 2-[2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]propanoylamino]acetic acid (CID 19607454) is 2-[2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]propanoylamino]acetic acid.

What is the SMILES notation for 2-[2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]propanoylamino]acetic acid?

The canonical SMILES for 2-[2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]propanoylamino]acetic acid is CC(C)CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(N)CO)C(=O)NCC(=O)NC(C)C(=O)NC(C)C(=O)NCC(=O)O.

What is the InChIKey of 2-[2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]propanoylamino]acetic acid?

The InChIKey is LBJANUJBQACJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N11O11/c1-13(2)8-18(25(48)33-9-20(42)35-15(4)23(46)36-14(3)22(45)34-10-21(43)44)38-26(49)17(6-5-7-32-28(30)31)37-27(50)19(12-41)39-24(47)16(29)11-40/h13-19,40-41H,5-12,29H2,1-4H3,(H,33,48)(H,34,45)(H,35,42)(H,36,46)(H,37,50)(H,38,49)(H,39,47)(H,43,44)(H4,30,31,32).

What are the key properties of 2-[2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]propanoylamino]acetic acid?

2-[2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]propanoylamino]acetic acid has a molecular weight of 717.78 g/mol, XLogP of -6.82, 23 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]propanoylamino]acetic acid is sourced from PubChem (CID 19607454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).