(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[4-(hexadecanoylsulfamoyl)butanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide

C45H79N11O13S — CID 59661870

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[4-(hexadecanoylsulfamoyl)butanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[4-(hexadecanoylsulfamoyl)butanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide (PubChem CID 59661870) has the molecular formula C45H79N11O13S and a molecular weight of 1014.26 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[4-(hexadecanoylsulfamoyl)butanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[4-(hexadecanoylsulfamoyl)butanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide
• PubChem CID: 59661870
• Molecular Formula: C45H79N11O13S
• Molecular Weight: 1014.26 g/mol
• Exact Mass: 1013.56
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[4-(hexadecanoylsulfamoyl)butanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NS(=O)(=O)CCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(N)=O
• InChI: InChI=1S/C45H79N11O13S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-39(61)56-70(68,69)24-18-21-38(60)49-27-40(62)51-35(28-57)44(66)53-33(22-23-37(46)59)42(64)54-34(25-31-26-48-30-50-31)43(65)55-36(29-58)45(67)52-32(41(47)63)19-6-4-2/h26,30,32-36,57-58H,3-25,27-29H2,1-2H3,(H2,46,59)(H2,47,63)(H,48,50)(H,49,60)(H,51,62)(H,52,67)(H,53,66)(H,54,64)(H,55,65)(H,56,61)/t32-,33-,34-,35-,36-/m0/s1
• InChIKey: OSSINRBSMZVRCK-XYPUQJIVSA-N
• XLogP: -0.87
• TPSA: 393.16 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 41
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.26
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

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)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[4-(hexadecanoylsulfamoyl)butanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[4-(hexadecanoylsulfamoyl)butanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide (CID 59661870) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[4-(hexadecanoylsulfamoyl)butanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[4-(hexadecanoylsulfamoyl)butanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[4-(hexadecanoylsulfamoyl)butanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide is CCCCCCCCCCCCCCCC(=O)NS(=O)(=O)CCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[4-(hexadecanoylsulfamoyl)butanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide?

The InChIKey is OSSINRBSMZVRCK-XYPUQJIVSA-N. The full InChI is InChI=1S/C45H79N11O13S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-39(61)56-70(68,69)24-18-21-38(60)49-27-40(62)51-35(28-57)44(66)53-33(22-23-37(46)59)42(64)54-34(25-31-26-48-30-50-31)43(65)55-36(29-58)45(67)52-32(41(47)63)19-6-4-2/h26,30,32-36,57-58H,3-25,27-29H2,1-2H3,(H2,46,59)(H2,47,63)(H,48,50)(H,49,60)(H,51,62)(H,52,67)(H,53,66)(H,54,64)(H,55,65)(H,56,61)/t32-,33-,34-,35-,36-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[4-(hexadecanoylsulfamoyl)butanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide?

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[4-(hexadecanoylsulfamoyl)butanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide has a molecular weight of 1014.26 g/mol, XLogP of -0.87, 41 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[4-(hexadecanoylsulfamoyl)butanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide is sourced from PubChem (CID 59661870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).