6-[[2-[[2-[2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]-N-ethylhexanamide

C31H57N5O13 — CID 158476854

About 6-[[2-[[2-[2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]-N-ethylhexanamide

6-[[2-[[2-[2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]-N-ethylhexanamide (PubChem CID 158476854) has the molecular formula C31H57N5O13 and a molecular weight of 707.82 g/mol. Its IUPAC name is 6-[[2-[[2-[2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]-N-ethylhexanamide.

Molecular Properties

• Compound Name: 6-[[2-[[2-[2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]-N-ethylhexanamide
• PubChem CID: 158476854
• Molecular Formula: C31H57N5O13
• Molecular Weight: 707.82 g/mol
• Exact Mass: 707.40
• IUPAC Name: 6-[[2-[[2-[2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]-N-ethylhexanamide
• SMILES: CCNC(=O)CCCCCNC(=O)CN(CC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1C)CC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C31H57N5O13/c1-5-32-21(37)9-7-6-8-10-33-22(38)15-36(16-23(39)34-11-13-46-30-18(2)25(41)26(42)19(3)48-30)17-24(40)35-12-14-47-31-29(45)28(44)27(43)20(4)49-31/h18-20,25-31,41-45H,5-17H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t18-,19-,20-,25-,26+,27+,28+,29-,30+,31+/m0/s1
• InChIKey: PVOIYRRVTMQDQU-NOPNGMBLSA-N
• XLogP: -3.70
• TPSA: 257.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.82
LogP ≤ 5	-3.70
H-Bond Donors ≤ 5	9
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 6-[[2-[[2-[2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]-N-ethylhexanamide?

The IUPAC name of 6-[[2-[[2-[2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]-N-ethylhexanamide (CID 158476854) is 6-[[2-[[2-[2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]-N-ethylhexanamide.

What is the SMILES notation for 6-[[2-[[2-[2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]-N-ethylhexanamide?

The canonical SMILES for 6-[[2-[[2-[2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]-N-ethylhexanamide is CCNC(=O)CCCCCNC(=O)CN(CC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1C)CC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 6-[[2-[[2-[2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]-N-ethylhexanamide?

The InChIKey is PVOIYRRVTMQDQU-NOPNGMBLSA-N. The full InChI is InChI=1S/C31H57N5O13/c1-5-32-21(37)9-7-6-8-10-33-22(38)15-36(16-23(39)34-11-13-46-30-18(2)25(41)26(42)19(3)48-30)17-24(40)35-12-14-47-31-29(45)28(44)27(43)20(4)49-31/h18-20,25-31,41-45H,5-17H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t18-,19-,20-,25-,26+,27+,28+,29-,30+,31+/m0/s1.

What are the key properties of 6-[[2-[[2-[2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]-N-ethylhexanamide?

6-[[2-[[2-[2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]-N-ethylhexanamide has a molecular weight of 707.82 g/mol, XLogP of -3.70, 21 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[[2-[2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]-N-ethylhexanamide is sourced from PubChem (CID 158476854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).