(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(propylamino)propan-2-yl]pentanediamide

C59H102N18O19 — CID 59400825

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(propylamino)propan-2-yl]pentanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(propylamino)propan-2-yl]pentanediamide (PubChem CID 59400825) has the molecular formula C59H102N18O19 and a molecular weight of 1367.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(propylamino)propan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(propylamino)propan-2-yl]pentanediamide
• PubChem CID: 59400825
• Molecular Formula: C59H102N18O19
• Molecular Weight: 1367.57 g/mol
• Exact Mass: 1366.76
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(propylamino)propan-2-yl]pentanediamide
• SMILES: CCCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1
• InChI: InChI=1S/C59H102N18O19/c1-2-22-65-54(87)43(31-40-32-62-39-67-40)71-55(88)41(18-20-47(60)81)70-58(91)45(35-79)73-59(92)46(36-80)72-56(89)42(19-21-48(61)82)69-57(90)44(34-78)68-51(84)33-66-53(86)38-96-30-28-94-26-24-64-52(85)37-95-29-27-93-25-23-63-50(83)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-49-74-76-77-75-49/h32,39,41-46,78-80H,2-31,33-38H2,1H3,(H2,60,81)(H2,61,82)(H,62,67)(H,63,83)(H,64,85)(H,65,87)(H,66,86)(H,68,84)(H,69,90)(H,70,91)(H,71,88)(H,72,89)(H,73,92)(H,74,75,76,77)/t41-,42-,43-,44+,45-,46-/m0/s1
• InChIKey: XYDFDNBVNSAIJF-NXINJGQHSA-N
• XLogP: -5.47
• TPSA: 557.93 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 59
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.57
LogP ≤ 5	-5.47
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

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)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(propylamino)propan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(propylamino)propan-2-yl]pentanediamide (CID 59400825) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(propylamino)propan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(propylamino)propan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(propylamino)propan-2-yl]pentanediamide is CCCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(propylamino)propan-2-yl]pentanediamide?

The InChIKey is XYDFDNBVNSAIJF-NXINJGQHSA-N. The full InChI is InChI=1S/C59H102N18O19/c1-2-22-65-54(87)43(31-40-32-62-39-67-40)71-55(88)41(18-20-47(60)81)70-58(91)45(35-79)73-59(92)46(36-80)72-56(89)42(19-21-48(61)82)69-57(90)44(34-78)68-51(84)33-66-53(86)38-96-30-28-94-26-24-64-52(85)37-95-29-27-93-25-23-63-50(83)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-49-74-76-77-75-49/h32,39,41-46,78-80H,2-31,33-38H2,1H3,(H2,60,81)(H2,61,82)(H,62,67)(H,63,83)(H,64,85)(H,65,87)(H,66,86)(H,68,84)(H,69,90)(H,70,91)(H,71,88)(H,72,89)(H,73,92)(H,74,75,76,77)/t41-,42-,43-,44+,45-,46-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(propylamino)propan-2-yl]pentanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(propylamino)propan-2-yl]pentanediamide has a molecular weight of 1367.57 g/mol, XLogP of -5.47, 59 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(propylamino)propan-2-yl]pentanediamide is sourced from PubChem (CID 59400825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).