(2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide

C54H88N16O12 — CID 89107252

About (2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide

(2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide (PubChem CID 89107252) has the molecular formula C54H88N16O12 and a molecular weight of 1153.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
• PubChem CID: 89107252
• Molecular Formula: C54H88N16O12
• Molecular Weight: 1153.40 g/mol
• Exact Mass: 1152.68
• IUPAC Name: (2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
• SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccccn1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)NC
• InChI: InChI=1S/C54H88N16O12/c1-3-4-21-40(50(76)56-2)63-52(78)42(31-38-20-18-19-26-58-38)66-53(79)43(32-39-33-57-37-61-39)65-51(77)41(24-25-45(55)72)64-54(80)44(35-71)62-48(74)34-60-49(75)36-82-30-29-81-28-27-59-47(73)23-17-15-13-11-9-7-5-6-8-10-12-14-16-22-46-67-69-70-68-46/h18-20,26,33,37,40-44,71H,3-17,21-25,27-32,34-36H2,1-2H3,(H2,55,72)(H,56,76)(H,57,61)(H,59,73)(H,60,75)(H,62,74)(H,63,78)(H,64,80)(H,65,77)(H,66,79)(H,67,68,69,70)/t40-,41-,42-,43-,44-/m0/s1
• InChIKey: XODLUXRWALBUTB-JOJPGPFDSA-N
• XLogP: -0.31
• TPSA: 410.61 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 47
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.40
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide (CID 89107252) is (2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide is CCCC[C@H](NC(=O)[C@H](Cc1ccccn1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)NC.

What is the InChIKey of (2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide?

The InChIKey is XODLUXRWALBUTB-JOJPGPFDSA-N. The full InChI is InChI=1S/C54H88N16O12/c1-3-4-21-40(50(76)56-2)63-52(78)42(31-38-20-18-19-26-58-38)66-53(79)43(32-39-33-57-37-61-39)65-51(77)41(24-25-45(55)72)64-54(80)44(35-71)62-48(74)34-60-49(75)36-82-30-29-81-28-27-59-47(73)23-17-15-13-11-9-7-5-6-8-10-12-14-16-22-46-67-69-70-68-46/h18-20,26,33,37,40-44,71H,3-17,21-25,27-32,34-36H2,1-2H3,(H2,55,72)(H,56,76)(H,57,61)(H,59,73)(H,60,75)(H,62,74)(H,63,78)(H,64,80)(H,65,77)(H,66,79)(H,67,68,69,70)/t40-,41-,42-,43-,44-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide?

(2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide has a molecular weight of 1153.40 g/mol, XLogP of -0.31, 47 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 89107252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).