2-[4,10-bis(carboxylatomethyl)-7-[6-[6-[4-[2-[5-[(2S)-1-carboxy-4-oxo-4-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]butan-2-yl]-3-pyridinyl]ethyl]phenyl]hexylamino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

C57H83GdN8O12 — CID 159995230

About 2-[4,10-bis(carboxylatomethyl)-7-[6-[6-[4-[2-[5-[(2S)-1-carboxy-4-oxo-4-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]butan-2-yl]-3-pyridinyl]ethyl]phenyl]hexylamino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

2-[4,10-bis(carboxylatomethyl)-7-[6-[6-[4-[2-[5-[(2S)-1-carboxy-4-oxo-4-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]butan-2-yl]-3-pyridinyl]ethyl]phenyl]hexylamino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (PubChem CID 159995230) has the molecular formula C57H83GdN8O12 and a molecular weight of 1229.58 g/mol. Its IUPAC name is 2-[4,10-bis(carboxylatomethyl)-7-[6-[6-[4-[2-[5-[(2S)-1-carboxy-4-oxo-4-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]butan-2-yl]-3-pyridinyl]ethyl]phenyl]hexylamino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

Molecular Properties

• Compound Name: 2-[4,10-bis(carboxylatomethyl)-7-[6-[6-[4-[2-[5-[(2S)-1-carboxy-4-oxo-4-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]butan-2-yl]-3-pyridinyl]ethyl]phenyl]hexylamino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• PubChem CID: 159995230
• Molecular Formula: C57H83GdN8O12
• Molecular Weight: 1229.58 g/mol
• Exact Mass: 1229.54
• IUPAC Name: 2-[4,10-bis(carboxylatomethyl)-7-[6-[6-[4-[2-[5-[(2S)-1-carboxy-4-oxo-4-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]butan-2-yl]-3-pyridinyl]ethyl]phenyl]hexylamino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• SMILES: CC(C(=O)CCC(=O)NCCCCCCc1ccc(CCc2cncc([C@H](CC(=O)O)CC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1)N1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3]
• InChI: InChI=1S/C57H86N8O12.Gd/c1-42(64-31-29-62(40-56(74)75)27-25-61(39-55(72)73)26-28-63(30-32-64)41-57(76)77)50(66)16-17-52(68)60-21-5-3-2-4-7-43-9-11-44(12-10-43)13-14-46-33-49(37-59-36-46)48(35-54(70)71)34-51(67)47-8-6-24-65(38-47)53(69)18-15-45-19-22-58-23-20-45;/h9-12,33,36-37,42,45,47-48,58H,2-8,13-32,34-35,38-41H2,1H3,(H,60,68)(H,70,71)(H,72,73)(H,74,75)(H,76,77);/q;+3/p-3/t42?,47-,48+;/m1./s1
• InChIKey: OHLOPPGERJWHAY-STKWFLIYSA-K
• XLogP: -0.17
• TPSA: 279.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.58
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxylatomethyl)-7-[6-[6-[4-[2-[5-[(2S)-1-carboxy-4-oxo-4-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]butan-2-yl]-3-pyridinyl]ethyl]phenyl]hexylamino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?

The IUPAC name of 2-[4,10-bis(carboxylatomethyl)-7-[6-[6-[4-[2-[5-[(2S)-1-carboxy-4-oxo-4-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]butan-2-yl]-3-pyridinyl]ethyl]phenyl]hexylamino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (CID 159995230) is 2-[4,10-bis(carboxylatomethyl)-7-[6-[6-[4-[2-[5-[(2S)-1-carboxy-4-oxo-4-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]butan-2-yl]-3-pyridinyl]ethyl]phenyl]hexylamino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

What is the SMILES notation for 2-[4,10-bis(carboxylatomethyl)-7-[6-[6-[4-[2-[5-[(2S)-1-carboxy-4-oxo-4-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]butan-2-yl]-3-pyridinyl]ethyl]phenyl]hexylamino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?

The canonical SMILES for 2-[4,10-bis(carboxylatomethyl)-7-[6-[6-[4-[2-[5-[(2S)-1-carboxy-4-oxo-4-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]butan-2-yl]-3-pyridinyl]ethyl]phenyl]hexylamino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is CC(C(=O)CCC(=O)NCCCCCCc1ccc(CCc2cncc([C@H](CC(=O)O)CC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1)N1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3].

What is the InChIKey of 2-[4,10-bis(carboxylatomethyl)-7-[6-[6-[4-[2-[5-[(2S)-1-carboxy-4-oxo-4-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]butan-2-yl]-3-pyridinyl]ethyl]phenyl]hexylamino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?

The InChIKey is OHLOPPGERJWHAY-STKWFLIYSA-K. The full InChI is InChI=1S/C57H86N8O12.Gd/c1-42(64-31-29-62(40-56(74)75)27-25-61(39-55(72)73)26-28-63(30-32-64)41-57(76)77)50(66)16-17-52(68)60-21-5-3-2-4-7-43-9-11-44(12-10-43)13-14-46-33-49(37-59-36-46)48(35-54(70)71)34-51(67)47-8-6-24-65(38-47)53(69)18-15-45-19-22-58-23-20-45;/h9-12,33,36-37,42,45,47-48,58H,2-8,13-32,34-35,38-41H2,1H3,(H,60,68)(H,70,71)(H,72,73)(H,74,75)(H,76,77);/q;+3/p-3/t42?,47-,48+;/m1./s1.

What are the key properties of 2-[4,10-bis(carboxylatomethyl)-7-[6-[6-[4-[2-[5-[(2S)-1-carboxy-4-oxo-4-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]butan-2-yl]-3-pyridinyl]ethyl]phenyl]hexylamino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?

2-[4,10-bis(carboxylatomethyl)-7-[6-[6-[4-[2-[5-[(2S)-1-carboxy-4-oxo-4-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]butan-2-yl]-3-pyridinyl]ethyl]phenyl]hexylamino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) has a molecular weight of 1229.58 g/mol, XLogP of -0.17, 30 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,10-bis(carboxylatomethyl)-7-[6-[6-[4-[2-[5-[(2S)-1-carboxy-4-oxo-4-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]butan-2-yl]-3-pyridinyl]ethyl]phenyl]hexylamino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is sourced from PubChem (CID 159995230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).