2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C40H59N9O13S3-4 — CID 23590090

About 2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 23590090) has the molecular formula C40H59N9O13S3-4 and a molecular weight of 970.16 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 23590090
• Molecular Formula: C40H59N9O13S3-4
• Molecular Weight: 970.16 g/mol
• Exact Mass: 969.34
• IUPAC Name: 2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CNC(CCC(=O)O)C(=O)NC(CCC(=O)NCCSSCCNC(=S)Nc1ccc(CC2CN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN2CC(=O)[O-])cc1)C(C)=O
• InChI: InChI=1S/C40H63N9O13S3/c1-27(50)31(45-39(62)32(41-2)8-10-34(52)53)7-9-33(51)42-11-19-64-65-20-12-43-40(63)44-29-5-3-28(4-6-29)21-30-22-48(25-37(58)59)16-15-46(23-35(54)55)13-14-47(24-36(56)57)17-18-49(30)26-38(60)61/h3-6,30-32,41H,7-26H2,1-2H3,(H,42,51)(H,45,62)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H2,43,44,63)/p-4
• InChIKey: UCJUWPYPUZFWTO-UHFFFAOYSA-J
• XLogP: -6.09
• TPSA: 322.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.16
LogP ≤ 5	-6.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of 2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 23590090) is 2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for 2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for 2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CNC(CCC(=O)O)C(=O)NC(CCC(=O)NCCSSCCNC(=S)Nc1ccc(CC2CN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN2CC(=O)[O-])cc1)C(C)=O.

What is the InChIKey of 2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is UCJUWPYPUZFWTO-UHFFFAOYSA-J. The full InChI is InChI=1S/C40H63N9O13S3/c1-27(50)31(45-39(62)32(41-2)8-10-34(52)53)7-9-33(51)42-11-19-64-65-20-12-43-40(63)44-29-5-3-28(4-6-29)21-30-22-48(25-37(58)59)16-15-46(23-35(54)55)13-14-47(24-36(56)57)17-18-49(30)26-38(60)61/h3-6,30-32,41H,7-26H2,1-2H3,(H,42,51)(H,45,62)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H2,43,44,63)/p-4.

What are the key properties of 2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 970.16 g/mol, XLogP of -6.09, 28 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 23590090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).