(2S)-N-[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide

C51H88N14O13 — CID 59157536

About (2S)-N-[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide

(2S)-N-[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide (PubChem CID 59157536) has the molecular formula C51H88N14O13 and a molecular weight of 1105.35 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide
• PubChem CID: 59157536
• Molecular Formula: C51H88N14O13
• Molecular Weight: 1105.35 g/mol
• Exact Mass: 1104.67
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide
• SMILES: CCCC[C@H](NC(=O)[C@H](CCO)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/C51H88N14O13/c1-3-4-20-37(47(72)53-2)58-49(74)39(25-28-66)60-50(75)40(32-36-19-18-26-54-36)61-48(73)38(23-24-42(52)68)59-51(76)41(34-67)57-45(70)33-56-46(71)35-78-31-30-77-29-27-55-44(69)22-17-15-13-11-9-7-5-6-8-10-12-14-16-21-43-62-64-65-63-43/h19,26,37-41,66-67H,3-18,20-25,27-35H2,1-2H3,(H2,52,68)(H,53,72)(H,55,69)(H,56,71)(H,57,70)(H,58,74)(H,59,76)(H,60,75)(H,61,73)(H,62,63,64,65)/t37-,38-,39-,40-,41-/m0/s1
• InChIKey: BTIOWUQJHDYKAM-LSLOANPCSA-N
• XLogP: -0.78
• TPSA: 401.63 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 47
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.35
LogP ≤ 5	-0.78
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)-N-[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide (CID 59157536) is (2S)-N-[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide is CCCC[C@H](NC(=O)[C@H](CCO)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)-N-[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide?

The InChIKey is BTIOWUQJHDYKAM-LSLOANPCSA-N. The full InChI is InChI=1S/C51H88N14O13/c1-3-4-20-37(47(72)53-2)58-49(74)39(25-28-66)60-50(75)40(32-36-19-18-26-54-36)61-48(73)38(23-24-42(52)68)59-51(76)41(34-67)57-45(70)33-56-46(71)35-78-31-30-77-29-27-55-44(69)22-17-15-13-11-9-7-5-6-8-10-12-14-16-21-43-62-64-65-63-43/h19,26,37-41,66-67H,3-18,20-25,27-35H2,1-2H3,(H2,52,68)(H,53,72)(H,55,69)(H,56,71)(H,57,70)(H,58,74)(H,59,76)(H,60,75)(H,61,73)(H,62,63,64,65)/t37-,38-,39-,40-,41-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide?

(2S)-N-[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide has a molecular weight of 1105.35 g/mol, XLogP of -0.78, 47 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide is sourced from PubChem (CID 59157536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).