2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-[[2-oxo-2-[[3-[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]ethyl]-propan-2-ylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))

C89H144Gd4N24O32 — CID 175986969

About 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-[[2-oxo-2-[[3-[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]ethyl]-propan-2-ylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))

2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-[[2-oxo-2-[[3-[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]ethyl]-propan-2-ylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)) (PubChem CID 175986969) has the molecular formula C89H144Gd4N24O32 and a molecular weight of 2691.27 g/mol. Its IUPAC name is 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-[[2-oxo-2-[[3-[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]ethyl]-propan-2-ylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)).

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-[[2-oxo-2-[[3-[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]ethyl]-propan-2-ylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))
• PubChem CID: 175986969
• Molecular Formula: C89H144Gd4N24O32
• Molecular Weight: 2691.27 g/mol
• Exact Mass: 2692.73
• IUPAC Name: 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-[[2-oxo-2-[[3-[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]ethyl]-propan-2-ylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))
• SMILES: CC(C)N(CC(=O)NCC(CNC(=O)CN(C(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1)C(C)C)(CNC(=O)CN(C(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1)C(C)C)CNC(=O)CN(C(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1)C(C)C)C(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3].[Gd+3].[Gd+3].[Gd+3]
• InChI: InChI=1S/C89H156N24O32.4Gd/c1-65(2)110(73(118)45-94-9-17-98(49-77(122)123)25-33-106(57-85(138)139)34-26-99(18-10-94)50-78(124)125)41-69(114)90-61-89(62-91-70(115)42-111(66(3)4)74(119)46-95-11-19-100(51-79(126)127)27-35-107(58-86(140)141)36-28-101(20-12-95)52-80(128)129,63-92-71(116)43-112(67(5)6)75(120)47-96-13-21-102(53-81(130)131)29-37-108(59-87(142)143)38-30-103(22-14-96)54-82(132)133)64-93-72(117)44-113(68(7)8)76(121)48-97-15-23-104(55-83(134)135)31-39-109(60-88(144)145)40-32-105(24-16-97)56-84(136)137;;;;/h65-68H,9-64H2,1-8H3,(H,90,114)(H,91,115)(H,92,116)(H,93,117)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145);;;;/q;4*+3/p-12
• InChIKey: CPWGLSQVMICGRM-UHFFFAOYSA-B
• XLogP: -26.73
• TPSA: 731.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 48
• Rotatable Bonds: 52
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2691.27
LogP ≤ 5	-26.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-[[2-oxo-2-[[3-[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]ethyl]-propan-2-ylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))?

The IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-[[2-oxo-2-[[3-[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]ethyl]-propan-2-ylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)) (CID 175986969) is 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-[[2-oxo-2-[[3-[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]ethyl]-propan-2-ylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)).

What is the SMILES notation for 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-[[2-oxo-2-[[3-[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]ethyl]-propan-2-ylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))?

The canonical SMILES for 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-[[2-oxo-2-[[3-[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]ethyl]-propan-2-ylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)) is CC(C)N(CC(=O)NCC(CNC(=O)CN(C(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1)C(C)C)(CNC(=O)CN(C(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1)C(C)C)CNC(=O)CN(C(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1)C(C)C)C(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3].[Gd+3].[Gd+3].[Gd+3].

What is the InChIKey of 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-[[2-oxo-2-[[3-[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]ethyl]-propan-2-ylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))?

The InChIKey is CPWGLSQVMICGRM-UHFFFAOYSA-B. The full InChI is InChI=1S/C89H156N24O32.4Gd/c1-65(2)110(73(118)45-94-9-17-98(49-77(122)123)25-33-106(57-85(138)139)34-26-99(18-10-94)50-78(124)125)41-69(114)90-61-89(62-91-70(115)42-111(66(3)4)74(119)46-95-11-19-100(51-79(126)127)27-35-107(58-86(140)141)36-28-101(20-12-95)52-80(128)129,63-92-71(116)43-112(67(5)6)75(120)47-96-13-21-102(53-81(130)131)29-37-108(59-87(142)143)38-30-103(22-14-96)54-82(132)133)64-93-72(117)44-113(68(7)8)76(121)48-97-15-23-104(55-83(134)135)31-39-109(60-88(144)145)40-32-105(24-16-97)56-84(136)137;;;;/h65-68H,9-64H2,1-8H3,(H,90,114)(H,91,115)(H,92,116)(H,93,117)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145);;;;/q;4*+3/p-12.

What are the key properties of 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-[[2-oxo-2-[[3-[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]ethyl]-propan-2-ylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))?

2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-[[2-oxo-2-[[3-[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]ethyl]-propan-2-ylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)) has a molecular weight of 2691.27 g/mol, XLogP of -26.73, 52 rotatable bonds, 4 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-[[2-oxo-2-[[3-[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]ethyl]-propan-2-ylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)) is sourced from PubChem (CID 175986969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).