2-[4-[2-[benzyl-[5,5-bis[[[2-[benzyl-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-6-[[2-[benzyl-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))

C106H151Gd4N23O32+6 — CID 161098171

About 2-[4-[2-[benzyl-[5,5-bis[[[2-[benzyl-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-6-[[2-[benzyl-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))

2-[4-[2-[benzyl-[5,5-bis[[[2-[benzyl-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-6-[[2-[benzyl-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)) (PubChem CID 161098171) has the molecular formula C106H151Gd4N23O32+6 and a molecular weight of 2888.50 g/mol. Its IUPAC name is 2-[4-[2-[benzyl-[5,5-bis[[[2-[benzyl-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-6-[[2-[benzyl-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)).

Molecular Properties

• Compound Name: 2-[4-[2-[benzyl-[5,5-bis[[[2-[benzyl-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-6-[[2-[benzyl-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))
• PubChem CID: 161098171
• Molecular Formula: C106H151Gd4N23O32+6
• Molecular Weight: 2888.50 g/mol
• Exact Mass: 2889.78
• IUPAC Name: 2-[4-[2-[benzyl-[5,5-bis[[[2-[benzyl-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-6-[[2-[benzyl-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))
• SMILES: O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)N(CC(=O)NCC(CCC(=O)CN(Cc2ccccc2)C(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC2)(CNC(=O)CN(Cc2ccccc2)C(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC2)CNC(=O)CN(Cc2ccccc2)C(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC2)Cc2ccccc2)CCN(CC(=O)O)CC1.[Gd+3].[Gd+3].[Gd+3].[Gd+3]
• InChI: InChI=1S/C106H157N23O32.4Gd/c130-86(59-126(55-82-13-5-1-6-14-82)90(134)63-110-23-31-114(67-94(138)139)39-47-122(75-102(154)155)48-40-115(32-24-110)68-95(140)141)21-22-106(79-107-87(131)60-127(56-83-15-7-2-8-16-83)91(135)64-111-25-33-116(69-96(142)143)41-49-123(76-103(156)157)50-42-117(34-26-111)70-97(144)145,80-108-88(132)61-128(57-84-17-9-3-10-18-84)92(136)65-112-27-35-118(71-98(146)147)43-51-124(77-104(158)159)52-44-119(36-28-112)72-99(148)149)81-109-89(133)62-129(58-85-19-11-4-12-20-85)93(137)66-113-29-37-120(73-100(150)151)45-53-125(78-105(160)161)54-46-121(38-30-113)74-101(152)153;;;;/h1-20H,21-81H2,(H,107,131)(H,108,132)(H,109,133)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161);;;;/q;4*+3/p-6
• InChIKey: UIBMRPDDBWCJRV-UHFFFAOYSA-H
• XLogP: -14.32
• TPSA: 702.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 42
• Rotatable Bonds: 57
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2888.50
LogP ≤ 5	-14.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[benzyl-[5,5-bis[[[2-[benzyl-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-6-[[2-[benzyl-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))?

The IUPAC name of 2-[4-[2-[benzyl-[5,5-bis[[[2-[benzyl-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-6-[[2-[benzyl-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)) (CID 161098171) is 2-[4-[2-[benzyl-[5,5-bis[[[2-[benzyl-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-6-[[2-[benzyl-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)).

What is the SMILES notation for 2-[4-[2-[benzyl-[5,5-bis[[[2-[benzyl-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-6-[[2-[benzyl-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))?

The canonical SMILES for 2-[4-[2-[benzyl-[5,5-bis[[[2-[benzyl-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-6-[[2-[benzyl-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)) is O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)N(CC(=O)NCC(CCC(=O)CN(Cc2ccccc2)C(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC2)(CNC(=O)CN(Cc2ccccc2)C(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC2)CNC(=O)CN(Cc2ccccc2)C(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC2)Cc2ccccc2)CCN(CC(=O)O)CC1.[Gd+3].[Gd+3].[Gd+3].[Gd+3].

What is the InChIKey of 2-[4-[2-[benzyl-[5,5-bis[[[2-[benzyl-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-6-[[2-[benzyl-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))?

The InChIKey is UIBMRPDDBWCJRV-UHFFFAOYSA-H. The full InChI is InChI=1S/C106H157N23O32.4Gd/c130-86(59-126(55-82-13-5-1-6-14-82)90(134)63-110-23-31-114(67-94(138)139)39-47-122(75-102(154)155)48-40-115(32-24-110)68-95(140)141)21-22-106(79-107-87(131)60-127(56-83-15-7-2-8-16-83)91(135)64-111-25-33-116(69-96(142)143)41-49-123(76-103(156)157)50-42-117(34-26-111)70-97(144)145,80-108-88(132)61-128(57-84-17-9-3-10-18-84)92(136)65-112-27-35-118(71-98(146)147)43-51-124(77-104(158)159)52-44-119(36-28-112)72-99(148)149)81-109-89(133)62-129(58-85-19-11-4-12-20-85)93(137)66-113-29-37-120(73-100(150)151)45-53-125(78-105(160)161)54-46-121(38-30-113)74-101(152)153;;;;/h1-20H,21-81H2,(H,107,131)(H,108,132)(H,109,133)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161);;;;/q;4*+3/p-6.

What are the key properties of 2-[4-[2-[benzyl-[5,5-bis[[[2-[benzyl-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-6-[[2-[benzyl-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))?

2-[4-[2-[benzyl-[5,5-bis[[[2-[benzyl-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-6-[[2-[benzyl-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)) has a molecular weight of 2888.50 g/mol, XLogP of -14.32, 57 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[benzyl-[5,5-bis[[[2-[benzyl-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-6-[[2-[benzyl-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+)) is sourced from PubChem (CID 161098171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).