4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;2-[(5S,11S,14R)-11-[4-[[4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]butyl]-14-(5-amino-5-iminopentyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;carbanide;gadolinium;oxolane-2,5-dione

C87H145Gd2N21O32-2 — CID 162297466

About 4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;2-[(5S,11S,14R)-11-[4-[[4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]butyl]-14-(5-amino-5-iminopentyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;carbanide;gadolinium;oxolane-2,5-dione

4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;2-[(5S,11S,14R)-11-[4-[[4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]butyl]-14-(5-amino-5-iminopentyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;carbanide;gadolinium;oxolane-2,5-dione (PubChem CID 162297466) has the molecular formula C87H145Gd2N21O32-2 and a molecular weight of 2311.73 g/mol. Its IUPAC name is 4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;2-[(5S,11S,14R)-11-[4-[[4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]butyl]-14-(5-amino-5-iminopentyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;carbanide;gadolinium;oxolane-2,5-dione.

Molecular Properties

• Compound Name: 4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;2-[(5S,11S,14R)-11-[4-[[4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]butyl]-14-(5-amino-5-iminopentyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;carbanide;gadolinium;oxolane-2,5-dione
• PubChem CID: 162297466
• Molecular Formula: C87H145Gd2N21O32-2
• Molecular Weight: 2311.73 g/mol
• Exact Mass: 2311.89
• IUPAC Name: 4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;2-[(5S,11S,14R)-11-[4-[[4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]butyl]-14-(5-amino-5-iminopentyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;carbanide;gadolinium;oxolane-2,5-dione
• SMILES: NC(=O)[C@H](CCCCNC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)CCC(=O)O.O=C1CCC(=O)O1.[CH3-].[CH3-].[Gd].[Gd].[H]/N=C(\N)CCCC[C@@H]1CC(=O)[C@H](CCCCNC(=O)CCC(=O)N[C@@H](CCCCNC(O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C55H88N14O18.C26H47N7O11.C4H4O3.2CH3.2Gd/c56-43(57)10-2-1-7-36-28-42(71)38(64-54(86)40(27-35-11-13-37(70)14-12-35)65-55(87)41(29-48(76)77)63-46(74)30-61-53(36)85)8-3-5-17-59-44(72)15-16-45(73)62-39(52(58)84)9-4-6-18-60-47(75)31-66-19-21-67(32-49(78)79)23-25-69(34-51(82)83)26-24-68(22-20-66)33-50(80)81;27-26(44)19(29-20(34)4-5-22(36)37)3-1-2-6-28-21(35)15-30-7-9-31(16-23(38)39)11-13-33(18-25(42)43)14-12-32(10-8-30)17-24(40)41;5-3-1-2-4(6)7-3;;;;/h11-14,36,38-41,47,60,70,75H,1-10,15-34H2,(H3,56,57)(H2,58,84)(H,59,72)(H,61,85)(H,62,73)(H,63,74)(H,64,86)(H,65,87)(H,76,77)(H,78,79)(H,80,81)(H,82,83);19,21,28,35H,1-18H2,(H2,27,44)(H,29,34)(H,36,37)(H,38,39)(H,40,41)(H,42,43);1-2H2;2*1H3;;/q;;;2*-1;;/t36-,38+,39+,40?,41+,47?;19-,21?;;;;;/m10...../s1
• InChIKey: IDQUXUHGJZTYPS-ZJBFVTRVSA-N
• XLogP: -7.22
• TPSA: 809.26 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 35
• Rotatable Bonds: 52
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2311.73
LogP ≤ 5	-7.22
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;2-[(5S,11S,14R)-11-[4-[[4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]butyl]-14-(5-amino-5-iminopentyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;carbanide;gadolinium;oxolane-2,5-dione?

The IUPAC name of 4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;2-[(5S,11S,14R)-11-[4-[[4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]butyl]-14-(5-amino-5-iminopentyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;carbanide;gadolinium;oxolane-2,5-dione (CID 162297466) is 4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;2-[(5S,11S,14R)-11-[4-[[4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]butyl]-14-(5-amino-5-iminopentyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;carbanide;gadolinium;oxolane-2,5-dione.

What is the SMILES notation for 4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;2-[(5S,11S,14R)-11-[4-[[4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]butyl]-14-(5-amino-5-iminopentyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;carbanide;gadolinium;oxolane-2,5-dione?

The canonical SMILES for 4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;2-[(5S,11S,14R)-11-[4-[[4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]butyl]-14-(5-amino-5-iminopentyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;carbanide;gadolinium;oxolane-2,5-dione is NC(=O)[C@H](CCCCNC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)CCC(=O)O.O=C1CCC(=O)O1.[CH3-].[CH3-].[Gd].[Gd].[H]/N=C(\N)CCCC[C@@H]1CC(=O)[C@H](CCCCNC(=O)CCC(=O)N[C@@H](CCCCNC(O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;2-[(5S,11S,14R)-11-[4-[[4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]butyl]-14-(5-amino-5-iminopentyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;carbanide;gadolinium;oxolane-2,5-dione?

The InChIKey is IDQUXUHGJZTYPS-ZJBFVTRVSA-N. The full InChI is InChI=1S/C55H88N14O18.C26H47N7O11.C4H4O3.2CH3.2Gd/c56-43(57)10-2-1-7-36-28-42(71)38(64-54(86)40(27-35-11-13-37(70)14-12-35)65-55(87)41(29-48(76)77)63-46(74)30-61-53(36)85)8-3-5-17-59-44(72)15-16-45(73)62-39(52(58)84)9-4-6-18-60-47(75)31-66-19-21-67(32-49(78)79)23-25-69(34-51(82)83)26-24-68(22-20-66)33-50(80)81;27-26(44)19(29-20(34)4-5-22(36)37)3-1-2-6-28-21(35)15-30-7-9-31(16-23(38)39)11-13-33(18-25(42)43)14-12-32(10-8-30)17-24(40)41;5-3-1-2-4(6)7-3;;;;/h11-14,36,38-41,47,60,70,75H,1-10,15-34H2,(H3,56,57)(H2,58,84)(H,59,72)(H,61,85)(H,62,73)(H,63,74)(H,64,86)(H,65,87)(H,76,77)(H,78,79)(H,80,81)(H,82,83);19,21,28,35H,1-18H2,(H2,27,44)(H,29,34)(H,36,37)(H,38,39)(H,40,41)(H,42,43);1-2H2;2*1H3;;/q;;;2*-1;;/t36-,38+,39+,40?,41+,47?;19-,21?;;;;;/m10...../s1.

What are the key properties of 4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;2-[(5S,11S,14R)-11-[4-[[4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]butyl]-14-(5-amino-5-iminopentyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;carbanide;gadolinium;oxolane-2,5-dione?

4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;2-[(5S,11S,14R)-11-[4-[[4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]butyl]-14-(5-amino-5-iminopentyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;carbanide;gadolinium;oxolane-2,5-dione has a molecular weight of 2311.73 g/mol, XLogP of -7.22, 52 rotatable bonds, 24 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;2-[(5S,11S,14R)-11-[4-[[4-[[(2S)-1-amino-6-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]butyl]-14-(5-amino-5-iminopentyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;carbanide;gadolinium;oxolane-2,5-dione is sourced from PubChem (CID 162297466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).