2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C37H59N11O11S — CID 10418413

About 2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 10418413) has the molecular formula C37H59N11O11S and a molecular weight of 866.01 g/mol. Its IUPAC name is 2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 10418413
• Molecular Formula: C37H59N11O11S
• Molecular Weight: 866.01 g/mol
• Exact Mass: 865.41
• IUPAC Name: 2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCCCNC(=S)Nc1ccc(CC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(N)=O)cc1
• InChI: InChI=1S/C37H59N11O11S/c1-2-3-4-9-39-37(60)43-27-7-5-26(6-8-27)18-28(36(38)59)44-31(51)21-41-29(49)19-40-30(50)20-42-32(52)22-45-10-12-46(23-33(53)54)14-16-48(25-35(57)58)17-15-47(13-11-45)24-34(55)56/h5-8,28H,2-4,9-25H2,1H3,(H2,38,59)(H,40,50)(H,41,49)(H,42,52)(H,44,51)(H,53,54)(H,55,56)(H,57,58)(H2,39,43,60)
• InChIKey: DJCDFVZLHHYCCC-UHFFFAOYSA-N
• XLogP: -3.50
• TPSA: 308.41 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.01
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 10418413) is 2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCCNC(=S)Nc1ccc(CC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(N)=O)cc1.

What is the InChIKey of 2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is DJCDFVZLHHYCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N11O11S/c1-2-3-4-9-39-37(60)43-27-7-5-26(6-8-27)18-28(36(38)59)44-31(51)21-41-29(49)19-40-30(50)20-42-32(52)22-45-10-12-46(23-33(53)54)14-16-48(25-35(57)58)17-15-47(13-11-45)24-34(55)56/h5-8,28H,2-4,9-25H2,1H3,(H2,38,59)(H,40,50)(H,41,49)(H,42,52)(H,44,51)(H,53,54)(H,55,56)(H,57,58)(H2,39,43,60).

What are the key properties of 2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 866.01 g/mol, XLogP of -3.50, 23 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 10418413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).