2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;gallium-68(3+)

C75H113GaN23O23+3 — CID 56643438

About 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;gallium-68(3+)

2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;gallium-68(3+) (PubChem CID 56643438) has the molecular formula C75H113GaN23O23+3 and a molecular weight of 1772.79 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;gallium-68(3+).

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;gallium-68(3+)
• PubChem CID: 56643438
• Molecular Formula: C75H113GaN23O23+3
• Molecular Weight: 1772.79 g/mol
• Exact Mass: 1771.76
• IUPAC Name: 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;gallium-68(3+)
• SMILES: [68Ga+3].[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C75H113N23O23.Ga/c76-74(77)82-25-11-19-47-66(114)84-39-57(100)87-54(37-60(103)104)72(120)93-52(35-45-13-3-1-4-14-45)70(118)91-49(68(116)89-47)17-7-9-23-80-56(99)22-21-51(86-59(102)41-95-27-29-96(42-62(107)108)31-33-98(44-64(111)112)34-32-97(30-28-95)43-63(109)110)65(113)81-24-10-8-18-50-69(117)90-48(20-12-26-83-75(78)79)67(115)85-40-58(101)88-55(38-61(105)106)73(121)94-53(71(119)92-50)36-46-15-5-2-6-16-46;/h1-6,13-16,47-55H,7-12,17-44H2,(H,80,99)(H,81,113)(H,84,114)(H,85,115)(H,86,102)(H,87,100)(H,88,101)(H,89,116)(H,90,117)(H,91,118)(H,92,119)(H,93,120)(H,94,121)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H4,76,77,82)(H4,78,79,83);/q;+3/t47-,48-,49-,50-,51-,52+,53+,54-,55-;/m0./s1/i;1-2
• InChIKey: REBRBSMVKWBXPN-BHXVJFIDSA-N
• XLogP: -8.98
• TPSA: 701.56 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1772.79
LogP ≤ 5	-8.98
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;gallium-68(3+)?

The IUPAC name of 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;gallium-68(3+) (CID 56643438) is 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;gallium-68(3+).

What is the SMILES notation for 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;gallium-68(3+)?

The canonical SMILES for 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;gallium-68(3+) is [68Ga+3].[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;gallium-68(3+)?

The InChIKey is REBRBSMVKWBXPN-BHXVJFIDSA-N. The full InChI is InChI=1S/C75H113N23O23.Ga/c76-74(77)82-25-11-19-47-66(114)84-39-57(100)87-54(37-60(103)104)72(120)93-52(35-45-13-3-1-4-14-45)70(118)91-49(68(116)89-47)17-7-9-23-80-56(99)22-21-51(86-59(102)41-95-27-29-96(42-62(107)108)31-33-98(44-64(111)112)34-32-97(30-28-95)43-63(109)110)65(113)81-24-10-8-18-50-69(117)90-48(20-12-26-83-75(78)79)67(115)85-40-58(101)88-55(38-61(105)106)73(121)94-53(71(119)92-50)36-46-15-5-2-6-16-46;/h1-6,13-16,47-55H,7-12,17-44H2,(H,80,99)(H,81,113)(H,84,114)(H,85,115)(H,86,102)(H,87,100)(H,88,101)(H,89,116)(H,90,117)(H,91,118)(H,92,119)(H,93,120)(H,94,121)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H4,76,77,82)(H4,78,79,83);/q;+3/t47-,48-,49-,50-,51-,52+,53+,54-,55-;/m0./s1/i;1-2.

What are the key properties of 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;gallium-68(3+)?

2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;gallium-68(3+) has a molecular weight of 1772.79 g/mol, XLogP of -8.98, 39 rotatable bonds, 24 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;gallium-68(3+) is sourced from PubChem (CID 56643438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).