2-[[6-amino-2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

C25H45N9O10 — CID 18942691

About 2-[[6-amino-2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

2-[[6-amino-2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18942691) has the molecular formula C25H45N9O10 and a molecular weight of 631.69 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18942691
• Molecular Formula: C25H45N9O10
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.33
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(NC(=O)CN)C(=O)NCC(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)C(C)C
• InChI: InChI=1S/C25H45N9O10/c1-13(2)21(34-20(39)10-28-18(37)9-29-22(40)14(3)31-17(36)8-27)24(42)30-11-19(38)32-15(6-4-5-7-26)23(41)33-16(12-35)25(43)44/h13-16,21,35H,4-12,26-27H2,1-3H3,(H,28,37)(H,29,40)(H,30,42)(H,31,36)(H,32,38)(H,33,41)(H,34,39)(H,43,44)
• InChIKey: SRBXVZFGQFNESF-UHFFFAOYSA-N
• XLogP: -5.89
• TPSA: 313.27 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	-5.89
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (CID 18942691) is 2-[[6-amino-2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is CC(NC(=O)CN)C(=O)NCC(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)C(C)C.

What is the InChIKey of 2-[[6-amino-2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is SRBXVZFGQFNESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N9O10/c1-13(2)21(34-20(39)10-28-18(37)9-29-22(40)14(3)31-17(36)8-27)24(42)30-11-19(38)32-15(6-4-5-7-26)23(41)33-16(12-35)25(43)44/h13-16,21,35H,4-12,26-27H2,1-3H3,(H,28,37)(H,29,40)(H,30,42)(H,31,36)(H,32,38)(H,33,41)(H,34,39)(H,43,44).

What are the key properties of 2-[[6-amino-2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

2-[[6-amino-2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 631.69 g/mol, XLogP of -5.89, 21 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18942691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).