2-[[1-carboxy-5-[[4-oxo-4-[2-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethylamino]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C42H68N14O13S — CID 123796444

About 2-[[1-carboxy-5-[[4-oxo-4-[2-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethylamino]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[[4-oxo-4-[2-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethylamino]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 123796444) has the molecular formula C42H68N14O13S and a molecular weight of 1009.16 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[4-oxo-4-[2-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethylamino]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-5-[[4-oxo-4-[2-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethylamino]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 123796444
• Molecular Formula: C42H68N14O13S
• Molecular Weight: 1009.16 g/mol
• Exact Mass: 1008.48
• IUPAC Name: 2-[[1-carboxy-5-[[4-oxo-4-[2-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethylamino]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: NC(=O)CN1CCN(CC(N)=O)CCN(CC(N)=O)C(Cc2ccc(NC(=S)NCCNC(=O)CCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)CN(CC(N)=O)CC1
• InChI: InChI=1S/C42H68N14O13S/c43-32(57)23-53-15-16-54(24-33(44)58)19-20-56(26-35(46)60)29(22-55(18-17-53)25-34(45)59)21-27-4-6-28(7-5-27)50-42(70)49-14-13-48-37(62)10-9-36(61)47-12-2-1-3-30(39(65)66)51-41(69)52-31(40(67)68)8-11-38(63)64/h4-7,29-31H,1-3,8-26H2,(H2,43,57)(H2,44,58)(H2,45,59)(H2,46,60)(H,47,61)(H,48,62)(H,63,64)(H,65,66)(H,67,68)(H2,49,50,70)(H2,51,52,69)
• InChIKey: XLMFXSCZVAESOH-UHFFFAOYSA-N
• XLogP: -4.70
• TPSA: 420.61 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.16
LogP ≤ 5	-4.70
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

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-[[1-carboxy-5-[[4-oxo-4-[2-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethylamino]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[1-carboxy-5-[[4-oxo-4-[2-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethylamino]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 123796444) is 2-[[1-carboxy-5-[[4-oxo-4-[2-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethylamino]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[1-carboxy-5-[[4-oxo-4-[2-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethylamino]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[1-carboxy-5-[[4-oxo-4-[2-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethylamino]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is NC(=O)CN1CCN(CC(N)=O)CCN(CC(N)=O)C(Cc2ccc(NC(=S)NCCNC(=O)CCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)CN(CC(N)=O)CC1.

What is the InChIKey of 2-[[1-carboxy-5-[[4-oxo-4-[2-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethylamino]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is XLMFXSCZVAESOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N14O13S/c43-32(57)23-53-15-16-54(24-33(44)58)19-20-56(26-35(46)60)29(22-55(18-17-53)25-34(45)59)21-27-4-6-28(7-5-27)50-42(70)49-14-13-48-37(62)10-9-36(61)47-12-2-1-3-30(39(65)66)51-41(69)52-31(40(67)68)8-11-38(63)64/h4-7,29-31H,1-3,8-26H2,(H2,43,57)(H2,44,58)(H2,45,59)(H2,46,60)(H,47,61)(H,48,62)(H,63,64)(H,65,66)(H,67,68)(H2,49,50,70)(H2,51,52,69).

What are the key properties of 2-[[1-carboxy-5-[[4-oxo-4-[2-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethylamino]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

2-[[1-carboxy-5-[[4-oxo-4-[2-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethylamino]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1009.16 g/mol, XLogP of -4.70, 29 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-5-[[4-oxo-4-[2-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethylamino]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 123796444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).