2-[[2-[bis(carboxymethyl)amino]-3-[4-[[4-[3-[4-[2-[bis(carboxymethyl)amino]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]anilino]-3-oxopropyl]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-7-oxoheptanoyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ditert-butyl 4-amino-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate;gadolinium

C133H186Gd3N18O42 — CID 161145217

About 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[4-[3-[4-[2-[bis(carboxymethyl)amino]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]anilino]-3-oxopropyl]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-7-oxoheptanoyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ditert-butyl 4-amino-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate;gadolinium

2-[[2-[bis(carboxymethyl)amino]-3-[4-[[4-[3-[4-[2-[bis(carboxymethyl)amino]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]anilino]-3-oxopropyl]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-7-oxoheptanoyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ditert-butyl 4-amino-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate;gadolinium (PubChem CID 161145217) has the molecular formula C133H186Gd3N18O42 and a molecular weight of 3180.78 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[4-[3-[4-[2-[bis(carboxymethyl)amino]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]anilino]-3-oxopropyl]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-7-oxoheptanoyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ditert-butyl 4-amino-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate;gadolinium.

Molecular Properties

• Compound Name: 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[4-[3-[4-[2-[bis(carboxymethyl)amino]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]anilino]-3-oxopropyl]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-7-oxoheptanoyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ditert-butyl 4-amino-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate;gadolinium
• PubChem CID: 161145217
• Molecular Formula: C133H186Gd3N18O42
• Molecular Weight: 3180.78 g/mol
• Exact Mass: 3181.07
• IUPAC Name: 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[4-[3-[4-[2-[bis(carboxymethyl)amino]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]anilino]-3-oxopropyl]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-7-oxoheptanoyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ditert-butyl 4-amino-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate;gadolinium
• SMILES: CC(C)(C)OC(=O)CCC(N)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.CCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NC(CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)(CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)CCC(=O)Nc1ccc(CC(N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)[C@@H]3C.[Gd].[Gd].[Gd]
• InChI: InChI=1S/C111H145N17O36.C22H41NO6.3Gd/c1-8-10-11-12-39-164-68(7)107-66(5)82-44-81-65(4)78(109(117-81)79-43-86(129)108-67(6)83(118-110(79)108)45-84-77(9-2)64(3)80(115-84)46-85(107)116-82)25-26-90(133)119-111(32-29-89(132)114-74-23-17-71(18-24-74)42-91(128(62-105(160)161)63-106(162)163)125(57-100(150)151)38-37-124(55-98(146)147)56-99(148)149,30-27-87(130)112-72-19-13-69(14-20-72)40-75(126(58-101(152)153)59-102(154)155)47-120(49-92(134)135)33-35-122(51-94(138)139)52-95(140)141)31-28-88(131)113-73-21-15-70(16-22-73)41-76(127(60-103(156)157)61-104(158)159)48-121(50-93(136)137)34-36-123(53-96(142)143)54-97(144)145;1-19(2,3)27-16(24)10-13-22(23,14-11-17(25)28-20(4,5)6)15-12-18(26)29-21(7,8)9;;;/h13-24,44-46,65,68,75-76,78,91,116,118H,8-12,25-43,47-63H2,1-7H3,(H,112,130)(H,113,131)(H,114,132)(H,119,133)(H,134,135)(H,136,137)(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)(H,162,163);10-15,23H2,1-9H3;;;/b80-46-,81-44-,82-44-,83-45-,84-45-,85-46-,109-79-;;;;/t65-,68?,75?,76?,78-,91?,111?;;;;/m0..../s1
• InChIKey: UNYMDNXWDULSQN-HGGSFYRJSA-N
• XLogP: 10.18
• TPSA: 893.64 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 39
• Rotatable Bonds: 86
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3180.78
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[4-[3-[4-[2-[bis(carboxymethyl)amino]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]anilino]-3-oxopropyl]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-7-oxoheptanoyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ditert-butyl 4-amino-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate;gadolinium?

The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[4-[3-[4-[2-[bis(carboxymethyl)amino]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]anilino]-3-oxopropyl]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-7-oxoheptanoyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ditert-butyl 4-amino-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate;gadolinium (CID 161145217) is 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[4-[3-[4-[2-[bis(carboxymethyl)amino]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]anilino]-3-oxopropyl]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-7-oxoheptanoyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ditert-butyl 4-amino-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate;gadolinium.

What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[4-[3-[4-[2-[bis(carboxymethyl)amino]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]anilino]-3-oxopropyl]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-7-oxoheptanoyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ditert-butyl 4-amino-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate;gadolinium?

The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[4-[3-[4-[2-[bis(carboxymethyl)amino]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]anilino]-3-oxopropyl]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-7-oxoheptanoyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ditert-butyl 4-amino-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate;gadolinium is CC(C)(C)OC(=O)CCC(N)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.CCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NC(CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)(CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)CCC(=O)Nc1ccc(CC(N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)[C@@H]3C.[Gd].[Gd].[Gd].

What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[4-[3-[4-[2-[bis(carboxymethyl)amino]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]anilino]-3-oxopropyl]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-7-oxoheptanoyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ditert-butyl 4-amino-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate;gadolinium?

The InChIKey is UNYMDNXWDULSQN-HGGSFYRJSA-N. The full InChI is InChI=1S/C111H145N17O36.C22H41NO6.3Gd/c1-8-10-11-12-39-164-68(7)107-66(5)82-44-81-65(4)78(109(117-81)79-43-86(129)108-67(6)83(118-110(79)108)45-84-77(9-2)64(3)80(115-84)46-85(107)116-82)25-26-90(133)119-111(32-29-89(132)114-74-23-17-71(18-24-74)42-91(128(62-105(160)161)63-106(162)163)125(57-100(150)151)38-37-124(55-98(146)147)56-99(148)149,30-27-87(130)112-72-19-13-69(14-20-72)40-75(126(58-101(152)153)59-102(154)155)47-120(49-92(134)135)33-35-122(51-94(138)139)52-95(140)141)31-28-88(131)113-73-21-15-70(16-22-73)41-76(127(60-103(156)157)61-104(158)159)48-121(50-93(136)137)34-36-123(53-96(142)143)54-97(144)145;1-19(2,3)27-16(24)10-13-22(23,14-11-17(25)28-20(4,5)6)15-12-18(26)29-21(7,8)9;;;/h13-24,44-46,65,68,75-76,78,91,116,118H,8-12,25-43,47-63H2,1-7H3,(H,112,130)(H,113,131)(H,114,132)(H,119,133)(H,134,135)(H,136,137)(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)(H,162,163);10-15,23H2,1-9H3;;;/b80-46-,81-44-,82-44-,83-45-,84-45-,85-46-,109-79-;;;;/t65-,68?,75?,76?,78-,91?,111?;;;;/m0..../s1.

What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[4-[3-[4-[2-[bis(carboxymethyl)amino]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]anilino]-3-oxopropyl]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-7-oxoheptanoyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ditert-butyl 4-amino-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate;gadolinium?

2-[[2-[bis(carboxymethyl)amino]-3-[4-[[4-[3-[4-[2-[bis(carboxymethyl)amino]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]anilino]-3-oxopropyl]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-7-oxoheptanoyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ditert-butyl 4-amino-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate;gadolinium has a molecular weight of 3180.78 g/mol, XLogP of 10.18, 86 rotatable bonds, 22 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[4-[3-[4-[2-[bis(carboxymethyl)amino]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]anilino]-3-oxopropyl]-7-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-7-oxoheptanoyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ditert-butyl 4-amino-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate;gadolinium is sourced from PubChem (CID 161145217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).