N'-[(2S)-6-amino-2-(methylamino)hexanoyl]-N-[2-[[3-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]-5-[4-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]phenyl]benzoyl]amino]ethyl]pentanediamide;molecular hydrogen

C51H81N7O20 — CID 163668385

About N'-[(2S)-6-amino-2-(methylamino)hexanoyl]-N-[2-[[3-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]-5-[4-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]phenyl]benzoyl]amino]ethyl]pentanediamide;molecular hydrogen

N'-[(2S)-6-amino-2-(methylamino)hexanoyl]-N-[2-[[3-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]-5-[4-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]phenyl]benzoyl]amino]ethyl]pentanediamide;molecular hydrogen (PubChem CID 163668385) has the molecular formula C51H81N7O20 and a molecular weight of 1112.24 g/mol. Its IUPAC name is N'-[(2S)-6-amino-2-(methylamino)hexanoyl]-N-[2-[[3-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]-5-[4-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]phenyl]benzoyl]amino]ethyl]pentanediamide;molecular hydrogen.

Molecular Properties

• Compound Name: N'-[(2S)-6-amino-2-(methylamino)hexanoyl]-N-[2-[[3-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]-5-[4-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]phenyl]benzoyl]amino]ethyl]pentanediamide;molecular hydrogen
• PubChem CID: 163668385
• Molecular Formula: C51H81N7O20
• Molecular Weight: 1112.24 g/mol
• Exact Mass: 1111.55
• IUPAC Name: N'-[(2S)-6-amino-2-(methylamino)hexanoyl]-N-[2-[[3-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]-5-[4-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]phenyl]benzoyl]amino]ethyl]pentanediamide;molecular hydrogen
• SMILES: CN[C@@H](CCCCN)C(=O)NC(=O)CCCC(=O)NCCNC(=O)c1cc(OCC(=O)NCCOCCO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc(-c2ccc(OCC(=O)NCCOCCO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2)c1.[H][H]
• InChI: InChI=1S/C51H79N7O20.H2/c1-30-42(63)44(65)46(67)50(77-30)73-23-21-71-19-17-55-40(61)28-75-35-12-10-32(11-13-35)33-25-34(48(69)57-16-15-54-38(59)8-6-9-39(60)58-49(70)37(53-3)7-4-5-14-52)27-36(26-33)76-29-41(62)56-18-20-72-22-24-74-51-47(68)45(66)43(64)31(2)78-51;/h10-13,25-27,30-31,37,42-47,50-51,53,63-68H,4-9,14-24,28-29,52H2,1-3H3,(H,54,59)(H,55,61)(H,56,62)(H,57,69)(H,58,60,70);1H/t30-,31-,37-,42-,43-,44+,45+,46+,47+,50+,51+;/m0./s1
• InChIKey: JAKLNQZNFXAUKD-URYZQKSBSA-N
• XLogP: -3.31
• TPSA: 395.84 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.24
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-6-amino-2-(methylamino)hexanoyl]-N-[2-[[3-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]-5-[4-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]phenyl]benzoyl]amino]ethyl]pentanediamide;molecular hydrogen?

The IUPAC name of N'-[(2S)-6-amino-2-(methylamino)hexanoyl]-N-[2-[[3-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]-5-[4-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]phenyl]benzoyl]amino]ethyl]pentanediamide;molecular hydrogen (CID 163668385) is N'-[(2S)-6-amino-2-(methylamino)hexanoyl]-N-[2-[[3-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]-5-[4-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]phenyl]benzoyl]amino]ethyl]pentanediamide;molecular hydrogen.

What is the SMILES notation for N'-[(2S)-6-amino-2-(methylamino)hexanoyl]-N-[2-[[3-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]-5-[4-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]phenyl]benzoyl]amino]ethyl]pentanediamide;molecular hydrogen?

The canonical SMILES for N'-[(2S)-6-amino-2-(methylamino)hexanoyl]-N-[2-[[3-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]-5-[4-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]phenyl]benzoyl]amino]ethyl]pentanediamide;molecular hydrogen is CN[C@@H](CCCCN)C(=O)NC(=O)CCCC(=O)NCCNC(=O)c1cc(OCC(=O)NCCOCCO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc(-c2ccc(OCC(=O)NCCOCCO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2)c1.[H][H].

What is the InChIKey of N'-[(2S)-6-amino-2-(methylamino)hexanoyl]-N-[2-[[3-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]-5-[4-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]phenyl]benzoyl]amino]ethyl]pentanediamide;molecular hydrogen?

The InChIKey is JAKLNQZNFXAUKD-URYZQKSBSA-N. The full InChI is InChI=1S/C51H79N7O20.H2/c1-30-42(63)44(65)46(67)50(77-30)73-23-21-71-19-17-55-40(61)28-75-35-12-10-32(11-13-35)33-25-34(48(69)57-16-15-54-38(59)8-6-9-39(60)58-49(70)37(53-3)7-4-5-14-52)27-36(26-33)76-29-41(62)56-18-20-72-22-24-74-51-47(68)45(66)43(64)31(2)78-51;/h10-13,25-27,30-31,37,42-47,50-51,53,63-68H,4-9,14-24,28-29,52H2,1-3H3,(H,54,59)(H,55,61)(H,56,62)(H,57,69)(H,58,60,70);1H/t30-,31-,37-,42-,43-,44+,45+,46+,47+,50+,51+;/m0./s1.

What are the key properties of N'-[(2S)-6-amino-2-(methylamino)hexanoyl]-N-[2-[[3-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]-5-[4-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]phenyl]benzoyl]amino]ethyl]pentanediamide;molecular hydrogen?

N'-[(2S)-6-amino-2-(methylamino)hexanoyl]-N-[2-[[3-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]-5-[4-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]phenyl]benzoyl]amino]ethyl]pentanediamide;molecular hydrogen has a molecular weight of 1112.24 g/mol, XLogP of -3.31, 35 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S)-6-amino-2-(methylamino)hexanoyl]-N-[2-[[3-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]-5-[4-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]phenyl]benzoyl]amino]ethyl]pentanediamide;molecular hydrogen is sourced from PubChem (CID 163668385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).