(2S)-N-[2-[[2-[[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy]acetyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]propyl]-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanamide

C33H57N5O21 — CID 71130265

About (2S)-N-[2-[[2-[[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy]acetyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]propyl]-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanamide

(2S)-N-[2-[[2-[[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy]acetyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]propyl]-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanamide (PubChem CID 71130265) has the molecular formula C33H57N5O21 and a molecular weight of 859.83 g/mol. Its IUPAC name is (2S)-N-[2-[[2-[[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy]acetyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]propyl]-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[[2-[[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy]acetyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]propyl]-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanamide
• PubChem CID: 71130265
• Molecular Formula: C33H57N5O21
• Molecular Weight: 859.83 g/mol
• Exact Mass: 859.35
• IUPAC Name: (2S)-N-[2-[[2-[[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy]acetyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]propyl]-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanamide
• SMILES: CC1O[C@H](COCC(=O)NC(CNC(=O)[C@H](C)NC(=O)COC2OC(CO)C(O)C(O)C2O)CNC(=O)[C@H](C)NC(=O)COC2OC(CO)C(O)C(O)C2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C33H57N5O21/c1-12(36-20(42)10-55-32-28(50)26(48)23(45)16(6-39)58-32)30(52)34-4-15(38-19(41)9-54-8-18-25(47)22(44)14(3)57-18)5-35-31(53)13(2)37-21(43)11-56-33-29(51)27(49)24(46)17(7-40)59-33/h12-18,22-29,32-33,39-40,44-51H,4-11H2,1-3H3,(H,34,52)(H,35,53)(H,36,42)(H,37,43)(H,38,41)/t12-,13-,14?,15?,16?,17?,18+,22-,23?,24?,25+,26?,27?,28?,29?,32?,33?/m0/s1
• InChIKey: ZHHPKNBTJOTLMA-SYYIBDCSSA-N
• XLogP: -10.13
• TPSA: 403.18 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.83
LogP ≤ 5	-10.13
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[2-[[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy]acetyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]propyl]-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanamide?

The IUPAC name of (2S)-N-[2-[[2-[[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy]acetyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]propyl]-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanamide (CID 71130265) is (2S)-N-[2-[[2-[[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy]acetyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]propyl]-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[2-[[2-[[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy]acetyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]propyl]-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanamide?

The canonical SMILES for (2S)-N-[2-[[2-[[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy]acetyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]propyl]-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanamide is CC1O[C@H](COCC(=O)NC(CNC(=O)[C@H](C)NC(=O)COC2OC(CO)C(O)C(O)C2O)CNC(=O)[C@H](C)NC(=O)COC2OC(CO)C(O)C(O)C2O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S)-N-[2-[[2-[[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy]acetyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]propyl]-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanamide?

The InChIKey is ZHHPKNBTJOTLMA-SYYIBDCSSA-N. The full InChI is InChI=1S/C33H57N5O21/c1-12(36-20(42)10-55-32-28(50)26(48)23(45)16(6-39)58-32)30(52)34-4-15(38-19(41)9-54-8-18-25(47)22(44)14(3)57-18)5-35-31(53)13(2)37-21(43)11-56-33-29(51)27(49)24(46)17(7-40)59-33/h12-18,22-29,32-33,39-40,44-51H,4-11H2,1-3H3,(H,34,52)(H,35,53)(H,36,42)(H,37,43)(H,38,41)/t12-,13-,14?,15?,16?,17?,18+,22-,23?,24?,25+,26?,27?,28?,29?,32?,33?/m0/s1.

What are the key properties of (2S)-N-[2-[[2-[[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy]acetyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]propyl]-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanamide?

(2S)-N-[2-[[2-[[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy]acetyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]propyl]-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanamide has a molecular weight of 859.83 g/mol, XLogP of -10.13, 21 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[[2-[[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy]acetyl]amino]-3-[[(2S)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoyl]amino]propyl]-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanamide is sourced from PubChem (CID 71130265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).