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

C55H96N14O14 — CID 59157519

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

(2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]propanoyl]amino]pentanediamide (PubChem CID 59157519) has the molecular formula C55H96N14O14 and a molecular weight of 1177.46 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]propanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]propanoyl]amino]pentanediamide
• PubChem CID: 59157519
• Molecular Formula: C55H96N14O14
• Molecular Weight: 1177.46 g/mol
• Exact Mass: 1176.72
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]propanoyl]amino]pentanediamide
• SMILES: CCCC[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](CC1=CCC=N1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)NC
• InChI: InChI=1S/C55H96N14O14/c1-3-4-22-42(51(75)58-2)62-54(78)45(36-56)65-53(77)44(35-40-20-18-27-59-40)64-52(76)43(25-26-47(57)72)63-55(79)46(37-70)61-50(74)39-83-34-31-80-29-19-21-41(71)38-82-33-32-81-30-28-60-49(73)24-17-15-13-11-9-7-5-6-8-10-12-14-16-23-48-66-68-69-67-48/h20,27,42-46,70H,3-19,21-26,28-39,56H2,1-2H3,(H2,57,72)(H,58,75)(H,60,73)(H,61,74)(H,62,78)(H,63,79)(H,64,76)(H,65,77)(H,66,67,68,69)/t42-,43-,44-,45-,46-/m0/s1
• InChIKey: COMHSBCKDMROAU-BFCGHAHNSA-N
• XLogP: 0.06
• TPSA: 413.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 53
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.46
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]propanoyl]amino]pentanediamide (CID 59157519) is (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]propanoyl]amino]pentanediamide.

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

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]propanoyl]amino]pentanediamide is CCCC[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](CC1=CCC=N1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)NC.

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

The InChIKey is COMHSBCKDMROAU-BFCGHAHNSA-N. The full InChI is InChI=1S/C55H96N14O14/c1-3-4-22-42(51(75)58-2)62-54(78)45(36-56)65-53(77)44(35-40-20-18-27-59-40)64-52(76)43(25-26-47(57)72)63-55(79)46(37-70)61-50(74)39-83-34-31-80-29-19-21-41(71)38-82-33-32-81-30-28-60-49(73)24-17-15-13-11-9-7-5-6-8-10-12-14-16-23-48-66-68-69-67-48/h20,27,42-46,70H,3-19,21-26,28-39,56H2,1-2H3,(H2,57,72)(H,58,75)(H,60,73)(H,61,74)(H,62,78)(H,63,79)(H,64,76)(H,65,77)(H,66,67,68,69)/t42-,43-,44-,45-,46-/m0/s1.

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

(2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]propanoyl]amino]pentanediamide has a molecular weight of 1177.46 g/mol, XLogP of 0.06, 53 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]propanoyl]amino]pentanediamide is sourced from PubChem (CID 59157519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).