(2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+)

C49H77GaN9O18+3 — CID 46918484

About (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+)

(2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+) (PubChem CID 46918484) has the molecular formula C49H77GaN9O18+3 and a molecular weight of 1148.13 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+).

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+)
• PubChem CID: 46918484
• Molecular Formula: C49H77GaN9O18+3
• Molecular Weight: 1148.13 g/mol
• Exact Mass: 1147.46
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+)
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)OCc1ccccc1)C(=O)O)C(=O)O.[68Ga+3]
• InChI: InChI=1S/C49H77N9O18.Ga/c59-39(50-20-10-8-14-36(46(70)71)53-49(75)54-37(47(72)73)18-19-42(62)63)16-6-1-2-7-17-40(60)52-38(48(74)76-34-35-12-4-3-5-13-35)15-9-11-21-51-41(61)30-55-22-24-56(31-43(64)65)26-28-58(33-45(68)69)29-27-57(25-23-55)32-44(66)67;/h3-5,12-13,36-38H,1-2,6-11,14-34H2,(H,50,59)(H,51,61)(H,52,60)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H2,53,54,75);/q;+3/t36-,37-,38-;/m0./s1/i;1-2
• InChIKey: LARPYARRHUDPNT-IMKSHWRHSA-N
• XLogP: -0.71
• TPSA: 391.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.13
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+)?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+) (CID 46918484) is (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+).

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+)?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+) is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)OCc1ccccc1)C(=O)O)C(=O)O.[68Ga+3].

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+)?

The InChIKey is LARPYARRHUDPNT-IMKSHWRHSA-N. The full InChI is InChI=1S/C49H77N9O18.Ga/c59-39(50-20-10-8-14-36(46(70)71)53-49(75)54-37(47(72)73)18-19-42(62)63)16-6-1-2-7-17-40(60)52-38(48(74)76-34-35-12-4-3-5-13-35)15-9-11-21-51-41(61)30-55-22-24-56(31-43(64)65)26-28-58(33-45(68)69)29-27-57(25-23-55)32-44(66)67;/h3-5,12-13,36-38H,1-2,6-11,14-34H2,(H,50,59)(H,51,61)(H,52,60)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H2,53,54,75);/q;+3/t36-,37-,38-;/m0./s1/i;1-2.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+)?

(2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+) has a molecular weight of 1148.13 g/mol, XLogP of -0.71, 36 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+) is sourced from PubChem (CID 46918484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).