6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid

C47H77N9O13 — CID 174308157

About 6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid

6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 174308157) has the molecular formula C47H77N9O13 and a molecular weight of 976.18 g/mol. Its IUPAC name is 6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid
• PubChem CID: 174308157
• Molecular Formula: C47H77N9O13
• Molecular Weight: 976.18 g/mol
• Exact Mass: 975.56
• IUPAC Name: 6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid
• SMILES: CCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O
• InChI: InChI=1S/C47H77N9O13/c1-2-3-20-48-39(57)17-9-4-5-10-18-40(58)49-21-12-11-16-37(47(68)69)52-46(67)38(31-36-14-7-6-8-15-36)51-42(60)32-50-41(59)19-13-22-53-23-25-54(33-43(61)62)27-29-56(35-45(65)66)30-28-55(26-24-53)34-44(63)64/h6-8,14-15,37-38H,2-5,9-13,16-35H2,1H3,(H,48,57)(H,49,58)(H,50,59)(H,51,60)(H,52,67)(H,61,62)(H,63,64)(H,65,66)(H,68,69)
• InChIKey: YQAVVNGJBQKXGQ-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 307.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.18
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid?

The IUPAC name of 6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid (CID 174308157) is 6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid?

The canonical SMILES for 6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid is CCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O.

What is the InChIKey of 6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid?

The InChIKey is YQAVVNGJBQKXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H77N9O13/c1-2-3-20-48-39(57)17-9-4-5-10-18-40(58)49-21-12-11-16-37(47(68)69)52-46(67)38(31-36-14-7-6-8-15-36)51-42(60)32-50-41(59)19-13-22-53-23-25-54(33-43(61)62)27-29-56(35-45(65)66)30-28-55(26-24-53)34-44(63)64/h6-8,14-15,37-38H,2-5,9-13,16-35H2,1H3,(H,48,57)(H,49,58)(H,50,59)(H,51,60)(H,52,67)(H,61,62)(H,63,64)(H,65,66)(H,68,69).

What are the key properties of 6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid?

6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 976.18 g/mol, XLogP of 0.20, 33 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 174308157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).