(2R)-2-[[(1R)-5-[(4-fluorophenyl)methyl-[7-oxo-8-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid

C41H62FN7O15 — CID 167582878

About (2R)-2-[[(1R)-5-[(4-fluorophenyl)methyl-[7-oxo-8-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid

(2R)-2-[[(1R)-5-[(4-fluorophenyl)methyl-[7-oxo-8-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 167582878) has the molecular formula C41H62FN7O15 and a molecular weight of 910.98 g/mol. Its IUPAC name is (2R)-2-[[(1R)-5-[(4-fluorophenyl)methyl-[7-oxo-8-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(1R)-5-[(4-fluorophenyl)methyl-[7-oxo-8-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 167582878
• Molecular Formula: C41H62FN7O15
• Molecular Weight: 910.98 g/mol
• Exact Mass: 910.43
• IUPAC Name: (2R)-2-[[(1R)-5-[(4-fluorophenyl)methyl-[7-oxo-8-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid
• SMILES: O=COCN1CCN(COC=O)CCN(CC(=O)CCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)OC=O)Cc2ccc([18F])cc2)CCN(COC=O)CC1
• InChI: InChI=1S/C41H62FN7O15/c42-34-11-9-33(10-12-34)24-49(15-5-4-7-37(64-32-53)44-41(60)43-36(40(58)59)13-14-39(56)57)38(55)8-3-1-2-6-35(54)25-45-16-18-46(26-61-29-50)20-22-48(28-63-31-52)23-21-47(19-17-45)27-62-30-51/h9-12,29-32,36-37H,1-8,13-28H2,(H,56,57)(H,58,59)(H2,43,44,60)/t36-,37-/m1/s1/i42-1
• InChIKey: ADUNRGMJUQAAMB-QPOCQOIBSA-N
• XLogP: 0.57
• TPSA: 271.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.98
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-5-[(4-fluorophenyl)methyl-[7-oxo-8-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2R)-2-[[(1R)-5-[(4-fluorophenyl)methyl-[7-oxo-8-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid (CID 167582878) is (2R)-2-[[(1R)-5-[(4-fluorophenyl)methyl-[7-oxo-8-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[(1R)-5-[(4-fluorophenyl)methyl-[7-oxo-8-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[(1R)-5-[(4-fluorophenyl)methyl-[7-oxo-8-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid is O=COCN1CCN(COC=O)CCN(CC(=O)CCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)OC=O)Cc2ccc([18F])cc2)CCN(COC=O)CC1.

What is the InChIKey of (2R)-2-[[(1R)-5-[(4-fluorophenyl)methyl-[7-oxo-8-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is ADUNRGMJUQAAMB-QPOCQOIBSA-N. The full InChI is InChI=1S/C41H62FN7O15/c42-34-11-9-33(10-12-34)24-49(15-5-4-7-37(64-32-53)44-41(60)43-36(40(58)59)13-14-39(56)57)38(55)8-3-1-2-6-35(54)25-45-16-18-46(26-61-29-50)20-22-48(28-63-31-52)23-21-47(19-17-45)27-62-30-51/h9-12,29-32,36-37H,1-8,13-28H2,(H,56,57)(H,58,59)(H2,43,44,60)/t36-,37-/m1/s1/i42-1.

What are the key properties of (2R)-2-[[(1R)-5-[(4-fluorophenyl)methyl-[7-oxo-8-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid?

(2R)-2-[[(1R)-5-[(4-fluorophenyl)methyl-[7-oxo-8-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 910.98 g/mol, XLogP of 0.57, 32 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1R)-5-[(4-fluorophenyl)methyl-[7-oxo-8-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 167582878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).