(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-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide

C57H99N15O15 — CID 59157518

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-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]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-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide (PubChem CID 59157518) has the molecular formula C57H99N15O15 and a molecular weight of 1234.51 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-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]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-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide
• PubChem CID: 59157518
• Molecular Formula: C57H99N15O15
• Molecular Weight: 1234.51 g/mol
• Exact Mass: 1233.74
• 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-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]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)CNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)NC
• InChI: InChI=1S/C57H99N15O15/c1-3-4-23-43(53(79)60-2)65-56(82)46(36-58)68-55(81)45(35-41-20-18-27-61-41)67-54(80)44(25-26-48(59)75)66-57(83)47(38-73)64-50(76)37-63-52(78)40-87-34-32-85-30-28-62-51(77)39-86-33-31-84-29-19-22-42(74)21-16-14-12-10-8-6-5-7-9-11-13-15-17-24-49-69-71-72-70-49/h20,27,43-47,73H,3-19,21-26,28-40,58H2,1-2H3,(H2,59,75)(H,60,79)(H,62,77)(H,63,78)(H,64,76)(H,65,82)(H,66,83)(H,67,80)(H,68,81)(H,69,70,71,72)/t43-,44-,45-,46-,47-/m0/s1
• InChIKey: ZOKDQYPNESWATK-RGZYMCLJSA-N
• XLogP: -0.82
• TPSA: 442.95 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 55
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.51
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

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-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]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-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide (CID 59157518) 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-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]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-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]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-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]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)CNC(=O)COCCOCCNC(=O)COCCOCCCC(=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-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide?

The InChIKey is ZOKDQYPNESWATK-RGZYMCLJSA-N. The full InChI is InChI=1S/C57H99N15O15/c1-3-4-23-43(53(79)60-2)65-56(82)46(36-58)68-55(81)45(35-41-20-18-27-61-41)67-54(80)44(25-26-48(59)75)66-57(83)47(38-73)64-50(76)37-63-52(78)40-87-34-32-85-30-28-62-51(77)39-86-33-31-84-29-19-22-42(74)21-16-14-12-10-8-6-5-7-9-11-13-15-17-24-49-69-71-72-70-49/h20,27,43-47,73H,3-19,21-26,28-40,58H2,1-2H3,(H2,59,75)(H,60,79)(H,62,77)(H,63,78)(H,64,76)(H,65,82)(H,66,83)(H,67,80)(H,68,81)(H,69,70,71,72)/t43-,44-,45-,46-,47-/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-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]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-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide has a molecular weight of 1234.51 g/mol, XLogP of -0.82, 55 rotatable bonds, 12 hydrogen bond donors, and 20 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-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide is sourced from PubChem (CID 59157518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).