(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)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]pentanediamide

C55H89N15O12 — CID 59157514

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)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-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)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]pentanediamide (PubChem CID 59157514) has the molecular formula C55H89N15O12 and a molecular weight of 1152.41 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)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-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)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]pentanediamide
• PubChem CID: 59157514
• Molecular Formula: C55H89N15O12
• Molecular Weight: 1152.41 g/mol
• Exact Mass: 1151.68
• 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)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]pentanediamide
• SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccccn1)NC(=O)[C@H](CC1=CCC=N1)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/C55H89N15O12/c1-3-4-23-41(51(76)57-2)63-53(78)43(34-39-21-18-19-28-58-39)66-54(79)44(35-40-22-20-29-59-40)65-52(77)42(26-27-46(56)72)64-55(80)45(37-71)62-49(74)36-61-50(75)38-82-33-32-81-31-30-60-48(73)25-17-15-13-11-9-7-5-6-8-10-12-14-16-24-47-67-69-70-68-47/h18-19,21-22,28-29,41-45,71H,3-17,20,23-27,30-38H2,1-2H3,(H2,56,72)(H,57,76)(H,60,73)(H,61,75)(H,62,74)(H,63,78)(H,64,80)(H,65,77)(H,66,79)(H,67,68,69,70)/t41-,42-,43-,44-,45-/m0/s1
• InChIKey: CMMDJGBGJAIUQX-JAUPIYOJSA-N
• XLogP: 0.47
• TPSA: 394.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 47
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.41
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	11
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)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-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)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]pentanediamide (CID 59157514) 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)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-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)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-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)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]pentanediamide is CCCC[C@H](NC(=O)[C@H](Cc1ccccn1)NC(=O)[C@H](CC1=CCC=N1)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)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]pentanediamide?

The InChIKey is CMMDJGBGJAIUQX-JAUPIYOJSA-N. The full InChI is InChI=1S/C55H89N15O12/c1-3-4-23-41(51(76)57-2)63-53(78)43(34-39-21-18-19-28-58-39)66-54(79)44(35-40-22-20-29-59-40)65-52(77)42(26-27-46(56)72)64-55(80)45(37-71)62-49(74)36-61-50(75)38-82-33-32-81-31-30-60-48(73)25-17-15-13-11-9-7-5-6-8-10-12-14-16-24-47-67-69-70-68-47/h18-19,21-22,28-29,41-45,71H,3-17,20,23-27,30-38H2,1-2H3,(H2,56,72)(H,57,76)(H,60,73)(H,61,75)(H,62,74)(H,63,78)(H,64,80)(H,65,77)(H,66,79)(H,67,68,69,70)/t41-,42-,43-,44-,45-/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)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-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)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]pentanediamide has a molecular weight of 1152.41 g/mol, XLogP of 0.47, 47 rotatable bonds, 11 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)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]pentanediamide is sourced from PubChem (CID 59157514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).