(2R)-N'-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,6S)-1-amino-1,5-dioxo-6-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]heptan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(2S)-2-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]pentanediamide

C51H93N7O27 — CID 10582204

About (2R)-N'-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,6S)-1-amino-1,5-dioxo-6-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]heptan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(2S)-2-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]pentanediamide

(2R)-N'-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,6S)-1-amino-1,5-dioxo-6-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]heptan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(2S)-2-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]pentanediamide (PubChem CID 10582204) has the molecular formula C51H93N7O27 and a molecular weight of 1236.33 g/mol. Its IUPAC name is (2R)-N'-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,6S)-1-amino-1,5-dioxo-6-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]heptan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(2S)-2-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2R)-N'-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,6S)-1-amino-1,5-dioxo-6-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]heptan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(2S)-2-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]pentanediamide
• PubChem CID: 10582204
• Molecular Formula: C51H93N7O27
• Molecular Weight: 1236.33 g/mol
• Exact Mass: 1235.61
• IUPAC Name: (2R)-N'-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,6S)-1-amino-1,5-dioxo-6-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]heptan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(2S)-2-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]pentanediamide
• SMILES: CC(O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)C(=O)N[C@@H](C)C(=O)CC[C@@H](NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)C(N)=O)C(N)=O
• InChI: InChI=1S/C51H93N7O27/c1-29(56-48(70)31(3)82-43-39(63)36(27-59)84-50(72)41(43)65)35(61)7-5-33(45(52)67)54-9-11-74-13-15-76-17-19-78-21-23-80-25-26-81-24-22-79-20-18-77-16-14-75-12-10-55-38(62)8-6-34(46(53)68)58-47(69)30(2)57-49(71)32(4)83-44-40(64)37(28-60)85-51(73)42(44)66/h29-34,36-37,39-44,50-51,54,59-60,63-66,72-73H,5-28H2,1-4H3,(H2,52,67)(H2,53,68)(H,55,62)(H,56,70)(H,57,71)(H,58,69)/t29-,30-,31?,32?,33+,34+,36+,37+,39+,40+,41+,42+,43-,44-,50?,51?/m0/s1
• InChIKey: CSUFISXFPWCAER-UIFPLIDFSA-N
• XLogP: -8.80
• TPSA: 504.28 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 49
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.33
LogP ≤ 5	-8.80
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,6S)-1-amino-1,5-dioxo-6-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]heptan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(2S)-2-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]pentanediamide?

The IUPAC name of (2R)-N'-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,6S)-1-amino-1,5-dioxo-6-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]heptan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(2S)-2-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]pentanediamide (CID 10582204) is (2R)-N'-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,6S)-1-amino-1,5-dioxo-6-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]heptan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(2S)-2-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]pentanediamide.

What is the SMILES notation for (2R)-N'-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,6S)-1-amino-1,5-dioxo-6-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]heptan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(2S)-2-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]pentanediamide?

The canonical SMILES for (2R)-N'-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,6S)-1-amino-1,5-dioxo-6-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]heptan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(2S)-2-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]pentanediamide is CC(O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)C(=O)N[C@@H](C)C(=O)CC[C@@H](NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)C(N)=O)C(N)=O.

What is the InChIKey of (2R)-N'-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,6S)-1-amino-1,5-dioxo-6-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]heptan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(2S)-2-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]pentanediamide?

The InChIKey is CSUFISXFPWCAER-UIFPLIDFSA-N. The full InChI is InChI=1S/C51H93N7O27/c1-29(56-48(70)31(3)82-43-39(63)36(27-59)84-50(72)41(43)65)35(61)7-5-33(45(52)67)54-9-11-74-13-15-76-17-19-78-21-23-80-25-26-81-24-22-79-20-18-77-16-14-75-12-10-55-38(62)8-6-34(46(53)68)58-47(69)30(2)57-49(71)32(4)83-44-40(64)37(28-60)85-51(73)42(44)66/h29-34,36-37,39-44,50-51,54,59-60,63-66,72-73H,5-28H2,1-4H3,(H2,52,67)(H2,53,68)(H,55,62)(H,56,70)(H,57,71)(H,58,69)/t29-,30-,31?,32?,33+,34+,36+,37+,39+,40+,41+,42+,43-,44-,50?,51?/m0/s1.

What are the key properties of (2R)-N'-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,6S)-1-amino-1,5-dioxo-6-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]heptan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(2S)-2-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]pentanediamide?

(2R)-N'-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,6S)-1-amino-1,5-dioxo-6-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]heptan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(2S)-2-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]pentanediamide has a molecular weight of 1236.33 g/mol, XLogP of -8.80, 49 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N'-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,6S)-1-amino-1,5-dioxo-6-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]heptan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(2S)-2-[2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]pentanediamide is sourced from PubChem (CID 10582204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).