2-[[2-[[2-[2-[[6-amino-2-[[2-[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)triazol-1-yl]acetyl]amino]hexanoyl]amino]pentanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C47H73N13O7 — CID 123659081

About 2-[[2-[[2-[2-[[6-amino-2-[[2-[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)triazol-1-yl]acetyl]amino]hexanoyl]amino]pentanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[2-[[6-amino-2-[[2-[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)triazol-1-yl]acetyl]amino]hexanoyl]amino]pentanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 123659081) has the molecular formula C47H73N13O7 and a molecular weight of 932.18 g/mol. Its IUPAC name is 2-[[2-[[2-[2-[[6-amino-2-[[2-[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)triazol-1-yl]acetyl]amino]hexanoyl]amino]pentanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[2-[[6-amino-2-[[2-[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)triazol-1-yl]acetyl]amino]hexanoyl]amino]pentanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 123659081
• Molecular Formula: C47H73N13O7
• Molecular Weight: 932.18 g/mol
• Exact Mass: 931.58
• IUPAC Name: 2-[[2-[[2-[2-[[6-amino-2-[[2-[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)triazol-1-yl]acetyl]amino]hexanoyl]amino]pentanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCCC(NC(=O)C(CCCCN)NC(=O)Cn1cc(CN2CCNCCNCCNCC2)nn1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C47H73N13O7/c1-4-13-37(53-43(62)38(18-11-12-19-48)52-41(61)32-60-31-36(57-58-60)30-59-26-24-50-22-20-49-21-23-51-25-27-59)44(63)56-42(33(2)3)46(65)54-39(28-34-14-7-5-8-15-34)45(64)55-40(47(66)67)29-35-16-9-6-10-17-35/h5-10,14-17,31,33,37-40,42,49-51H,4,11-13,18-30,32,48H2,1-3H3,(H,52,61)(H,53,62)(H,54,65)(H,55,64)(H,56,63)(H,66,67)
• InChIKey: OWLMJDRDTMAHCP-UHFFFAOYSA-N
• XLogP: -0.56
• TPSA: 278.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.18
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[2-[[6-amino-2-[[2-[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)triazol-1-yl]acetyl]amino]hexanoyl]amino]pentanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[2-[[6-amino-2-[[2-[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)triazol-1-yl]acetyl]amino]hexanoyl]amino]pentanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 123659081) is 2-[[2-[[2-[2-[[6-amino-2-[[2-[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)triazol-1-yl]acetyl]amino]hexanoyl]amino]pentanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[2-[[6-amino-2-[[2-[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)triazol-1-yl]acetyl]amino]hexanoyl]amino]pentanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[2-[[6-amino-2-[[2-[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)triazol-1-yl]acetyl]amino]hexanoyl]amino]pentanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is CCCC(NC(=O)C(CCCCN)NC(=O)Cn1cc(CN2CCNCCNCCNCC2)nn1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-[2-[[6-amino-2-[[2-[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)triazol-1-yl]acetyl]amino]hexanoyl]amino]pentanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is OWLMJDRDTMAHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H73N13O7/c1-4-13-37(53-43(62)38(18-11-12-19-48)52-41(61)32-60-31-36(57-58-60)30-59-26-24-50-22-20-49-21-23-51-25-27-59)44(63)56-42(33(2)3)46(65)54-39(28-34-14-7-5-8-15-34)45(64)55-40(47(66)67)29-35-16-9-6-10-17-35/h5-10,14-17,31,33,37-40,42,49-51H,4,11-13,18-30,32,48H2,1-3H3,(H,52,61)(H,53,62)(H,54,65)(H,55,64)(H,56,63)(H,66,67).

What are the key properties of 2-[[2-[[2-[2-[[6-amino-2-[[2-[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)triazol-1-yl]acetyl]amino]hexanoyl]amino]pentanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

2-[[2-[[2-[2-[[6-amino-2-[[2-[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)triazol-1-yl]acetyl]amino]hexanoyl]amino]pentanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 932.18 g/mol, XLogP of -0.56, 25 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[2-[[6-amino-2-[[2-[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)triazol-1-yl]acetyl]amino]hexanoyl]amino]pentanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 123659081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).