(2S)-2-[[5-[2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxyethylamino]-5-oxopentanoyl]amino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-[2-(methylamino)-2-oxoethyl]pentanediamide

C42H73N5O25 — CID 144823251

About (2S)-2-[[5-[2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxyethylamino]-5-oxopentanoyl]amino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-[2-(methylamino)-2-oxoethyl]pentanediamide

(2S)-2-[[5-[2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxyethylamino]-5-oxopentanoyl]amino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-[2-(methylamino)-2-oxoethyl]pentanediamide (PubChem CID 144823251) has the molecular formula C42H73N5O25 and a molecular weight of 1048.06 g/mol. Its IUPAC name is (2S)-2-[[5-[2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxyethylamino]-5-oxopentanoyl]amino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-[2-(methylamino)-2-oxoethyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-[2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxyethylamino]-5-oxopentanoyl]amino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-[2-(methylamino)-2-oxoethyl]pentanediamide
• PubChem CID: 144823251
• Molecular Formula: C42H73N5O25
• Molecular Weight: 1048.06 g/mol
• Exact Mass: 1047.46
• IUPAC Name: (2S)-2-[[5-[2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxyethylamino]-5-oxopentanoyl]amino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-[2-(methylamino)-2-oxoethyl]pentanediamide
• SMILES: CNC(=O)CNC(=O)[C@H](CCC(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)NC(=O)CCCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C42H73N5O25/c1-17-27(54)18(2)68-39(28(17)55)65-11-9-44-23(50)5-4-6-25(52)47-19(38(64)46-13-26(53)43-3)7-8-24(51)45-10-12-66-41-36(63)37(72-42-35(62)33(60)30(57)21(15-49)70-42)31(58)22(71-41)16-67-40-34(61)32(59)29(56)20(14-48)69-40/h17-22,27-37,39-42,48-49,54-63H,4-16H2,1-3H3,(H,43,53)(H,44,50)(H,45,51)(H,46,64)(H,47,52)/t17-,18+,19+,20-,21-,22-,27+,28+,29-,30-,31-,32+,33+,34+,35+,36+,37+,39-,40+,41+,42-/m1/s1
• InChIKey: XSLFIEUQDJYVCV-MPMMPSFRSA-N
• XLogP: -9.90
• TPSA: 462.10 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.06
LogP ≤ 5	-9.90
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxyethylamino]-5-oxopentanoyl]amino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-[2-(methylamino)-2-oxoethyl]pentanediamide?

The IUPAC name of (2S)-2-[[5-[2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxyethylamino]-5-oxopentanoyl]amino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-[2-(methylamino)-2-oxoethyl]pentanediamide (CID 144823251) is (2S)-2-[[5-[2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxyethylamino]-5-oxopentanoyl]amino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-[2-(methylamino)-2-oxoethyl]pentanediamide.

What is the SMILES notation for (2S)-2-[[5-[2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxyethylamino]-5-oxopentanoyl]amino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-[2-(methylamino)-2-oxoethyl]pentanediamide?

The canonical SMILES for (2S)-2-[[5-[2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxyethylamino]-5-oxopentanoyl]amino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-[2-(methylamino)-2-oxoethyl]pentanediamide is CNC(=O)CNC(=O)[C@H](CCC(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)NC(=O)CCCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O.

What is the InChIKey of (2S)-2-[[5-[2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxyethylamino]-5-oxopentanoyl]amino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-[2-(methylamino)-2-oxoethyl]pentanediamide?

The InChIKey is XSLFIEUQDJYVCV-MPMMPSFRSA-N. The full InChI is InChI=1S/C42H73N5O25/c1-17-27(54)18(2)68-39(28(17)55)65-11-9-44-23(50)5-4-6-25(52)47-19(38(64)46-13-26(53)43-3)7-8-24(51)45-10-12-66-41-36(63)37(72-42-35(62)33(60)30(57)21(15-49)70-42)31(58)22(71-41)16-67-40-34(61)32(59)29(56)20(14-48)69-40/h17-22,27-37,39-42,48-49,54-63H,4-16H2,1-3H3,(H,43,53)(H,44,50)(H,45,51)(H,46,64)(H,47,52)/t17-,18+,19+,20-,21-,22-,27+,28+,29-,30-,31-,32+,33+,34+,35+,36+,37+,39-,40+,41+,42-/m1/s1.

What are the key properties of (2S)-2-[[5-[2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxyethylamino]-5-oxopentanoyl]amino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-[2-(methylamino)-2-oxoethyl]pentanediamide?

(2S)-2-[[5-[2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxyethylamino]-5-oxopentanoyl]amino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-[2-(methylamino)-2-oxoethyl]pentanediamide has a molecular weight of 1048.06 g/mol, XLogP of -9.90, 26 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxyethylamino]-5-oxopentanoyl]amino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-N-[2-(methylamino)-2-oxoethyl]pentanediamide is sourced from PubChem (CID 144823251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).