Posluma

C₆₃H₉₆FGaN₁₂O₂₅Si — CID 166177191

About Posluma

Posluma (PubChem CID 166177191) has the molecular formula C₆₃H₉₆FGaN₁₂O₂₅Si and a molecular weight of 1537.33 g/mol. Its IUPAC name is gallium 2-[7-[(1S)-1-carboxy-4-[[(2R)-1-[[(1R)-1-carboxy-5-[[4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: Posluma
• PubChem CID: 166177191
• Molecular Formula: C₆₃H₉₆FGaN₁₂O₂₅Si
• Molecular Weight: 1537.33 g/mol
• Exact Mass: 1535.56
• IUPAC Name: gallium 2-[7-[(1S)-1-carboxy-4-[[(2R)-1-[[(1R)-1-carboxy-5-[[4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CC(C)(C)[Si]([18F])(c1ccc(C(=O)NC[C@@H](NC(=O)CC[C@@H](C(=O)O)N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)C(C)(C)C.[Ga+3]
• InChI: InChI=1S/C63H99FN12O25Si.Ga/c1-62(2,3)102(64,63(4,5)6)39-14-12-38(13-15-39)54(89)67-34-44(69-49(80)20-18-45(60(99)100)76-32-30-74(36-52(85)86)28-26-73(35-51(83)84)27-29-75(31-33-76)37-53(87)88)55(90)70-41(57(93)94)10-7-8-24-65-46(77)21-22-47(78)66-25-9-11-40(56(91)92)68-48(79)19-16-42(58(95)96)71-61(101)72-43(59(97)98)17-23-50(81)82;/h12-15,40-45H,7-11,16-37H2,1-6H3,(H,65,77)(H,66,78)(H,67,89)(H,68,79)(H,69,80)(H,70,90)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H2,71,72,101);/q;+3/p-3/t40-,41-,42+,43+,44-,45+;/m1./s1/i64-1
• InChIKey: OJPQWJNFDOFXTN-WRFPGERRSA-K
• XLogP: -6.10
• TPSA: 572.88 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 43
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1537.33
LogP ≤ 5	-6.10
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Posluma?

The IUPAC name of Posluma (CID 166177191) is gallium 2-[7-[(1S)-1-carboxy-4-[[(2R)-1-[[(1R)-1-carboxy-5-[[4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for Posluma?

The canonical SMILES for Posluma is CC(C)(C)[Si]([18F])(c1ccc(C(=O)NC[C@@H](NC(=O)CC[C@@H](C(=O)O)N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)C(C)(C)C.[Ga+3].

What is the InChIKey of Posluma?

The InChIKey is OJPQWJNFDOFXTN-WRFPGERRSA-K. The full InChI is InChI=1S/C63H99FN12O25Si.Ga/c1-62(2,3)102(64,63(4,5)6)39-14-12-38(13-15-39)54(89)67-34-44(69-49(80)20-18-45(60(99)100)76-32-30-74(36-52(85)86)28-26-73(35-51(83)84)27-29-75(31-33-76)37-53(87)88)55(90)70-41(57(93)94)10-7-8-24-65-46(77)21-22-47(78)66-25-9-11-40(56(91)92)68-48(79)19-16-42(58(95)96)71-61(101)72-43(59(97)98)17-23-50(81)82;/h12-15,40-45H,7-11,16-37H2,1-6H3,(H,65,77)(H,66,78)(H,67,89)(H,68,79)(H,69,80)(H,70,90)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H2,71,72,101);/q;+3/p-3/t40-,41-,42+,43+,44-,45+;/m1./s1/i64-1;.

What are the key properties of Posluma?

Posluma has a molecular weight of 1537.33 g/mol, XLogP of -6.10, 43 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for Posluma is sourced from PubChem (CID 166177191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166177191 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5732 — approved-drug record (CC BY-SA 4.0)

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