3-[5-[4-[[2-[2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]but-1-ynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C45H68N10O11 — CID 123460245

About 3-[5-[4-[[2-[2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]but-1-ynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

3-[5-[4-[[2-[2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]but-1-ynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 123460245) has the molecular formula C45H68N10O11 and a molecular weight of 925.10 g/mol. Its IUPAC name is 3-[5-[4-[[2-[2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]but-1-ynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[4-[[2-[2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]but-1-ynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 123460245
• Molecular Formula: C45H68N10O11
• Molecular Weight: 925.10 g/mol
• Exact Mass: 924.51
• IUPAC Name: 3-[5-[4-[[2-[2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]but-1-ynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• SMILES: CC(C(=O)NCC(=O)NCCC#Cc1cncc(C(CC(=O)O)NC(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)c1)N1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C45H68N10O11/c1-33(54-21-19-51(23-24-56)15-16-52(31-42(61)62)17-18-53(20-22-54)32-43(63)64)44(65)49-29-39(57)48-11-3-2-5-35-25-37(28-47-27-35)38(26-41(59)60)50-45(66)36-6-4-14-55(30-36)40(58)8-7-34-9-12-46-13-10-34/h24-25,27-28,33-34,36,38,46H,3-4,6-23,26,29-32H2,1H3,(H,48,57)(H,49,65)(H,50,66)(H,59,60)(H,61,62)(H,63,64)
• InChIKey: HFCFKUMYYWZLNW-UHFFFAOYSA-N
• XLogP: -1.32
• TPSA: 274.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.10
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[2-[2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]but-1-ynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[5-[4-[[2-[2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]but-1-ynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 123460245) is 3-[5-[4-[[2-[2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]but-1-ynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[5-[4-[[2-[2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]but-1-ynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[5-[4-[[2-[2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]but-1-ynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is CC(C(=O)NCC(=O)NCCC#Cc1cncc(C(CC(=O)O)NC(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)c1)N1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 3-[5-[4-[[2-[2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]but-1-ynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The InChIKey is HFCFKUMYYWZLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68N10O11/c1-33(54-21-19-51(23-24-56)15-16-52(31-42(61)62)17-18-53(20-22-54)32-43(63)64)44(65)49-29-39(57)48-11-3-2-5-35-25-37(28-47-27-35)38(26-41(59)60)50-45(66)36-6-4-14-55(30-36)40(58)8-7-34-9-12-46-13-10-34/h24-25,27-28,33-34,36,38,46H,3-4,6-23,26,29-32H2,1H3,(H,48,57)(H,49,65)(H,50,66)(H,59,60)(H,61,62)(H,63,64).

What are the key properties of 3-[5-[4-[[2-[2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]but-1-ynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

3-[5-[4-[[2-[2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]but-1-ynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 925.10 g/mol, XLogP of -1.32, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[2-[2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]but-1-ynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 123460245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).