(2S)-6-[[6-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-6-oxohexanoyl]amino]-2-[bis[2-oxo-2-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide

C47H86N8O24 — CID 158526099

About (2S)-6-[[6-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-6-oxohexanoyl]amino]-2-[bis[2-oxo-2-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide

(2S)-6-[[6-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-6-oxohexanoyl]amino]-2-[bis[2-oxo-2-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide (PubChem CID 158526099) has the molecular formula C47H86N8O24 and a molecular weight of 1147.24 g/mol. Its IUPAC name is (2S)-6-[[6-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-6-oxohexanoyl]amino]-2-[bis[2-oxo-2-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-[[6-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-6-oxohexanoyl]amino]-2-[bis[2-oxo-2-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide
• PubChem CID: 158526099
• Molecular Formula: C47H86N8O24
• Molecular Weight: 1147.24 g/mol
• Exact Mass: 1146.58
• IUPAC Name: (2S)-6-[[6-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-6-oxohexanoyl]amino]-2-[bis[2-oxo-2-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide
• SMILES: CC(=O)[C@H](CCCCN)NNC(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N(CC(=O)NCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C47H86N8O24/c1-25(59)26(8-4-6-12-48)53-54-32(61)11-3-2-10-31(60)49-13-7-5-9-27(44(73)52-16-19-76-47-43(72)40(69)37(66)30(24-58)79-47)55(20-33(62)50-14-17-74-45-41(70)38(67)35(64)28(22-56)77-45)21-34(63)51-15-18-75-46-42(71)39(68)36(65)29(23-57)78-46/h26-30,35-43,45-47,53,56-58,64-72H,2-24,48H2,1H3,(H,49,60)(H,50,62)(H,51,63)(H,52,73)(H,54,61)/t26-,27-,28+,29+,30+,35+,36+,37+,38-,39-,40-,41-,42-,43-,45?,46?,47?/m0/s1
• InChIKey: ZBUDDCKTFQAMGB-GUUUJGKESA-N
• XLogP: -9.99
• TPSA: 502.00 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 27
• Rotatable Bonds: 38
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.24
LogP ≤ 5	-9.99
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[6-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-6-oxohexanoyl]amino]-2-[bis[2-oxo-2-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide?

The IUPAC name of (2S)-6-[[6-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-6-oxohexanoyl]amino]-2-[bis[2-oxo-2-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide (CID 158526099) is (2S)-6-[[6-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-6-oxohexanoyl]amino]-2-[bis[2-oxo-2-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide.

What is the SMILES notation for (2S)-6-[[6-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-6-oxohexanoyl]amino]-2-[bis[2-oxo-2-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide?

The canonical SMILES for (2S)-6-[[6-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-6-oxohexanoyl]amino]-2-[bis[2-oxo-2-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide is CC(=O)[C@H](CCCCN)NNC(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N(CC(=O)NCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-6-[[6-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-6-oxohexanoyl]amino]-2-[bis[2-oxo-2-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide?

The InChIKey is ZBUDDCKTFQAMGB-GUUUJGKESA-N. The full InChI is InChI=1S/C47H86N8O24/c1-25(59)26(8-4-6-12-48)53-54-32(61)11-3-2-10-31(60)49-13-7-5-9-27(44(73)52-16-19-76-47-43(72)40(69)37(66)30(24-58)79-47)55(20-33(62)50-14-17-74-45-41(70)38(67)35(64)28(22-56)77-45)21-34(63)51-15-18-75-46-42(71)39(68)36(65)29(23-57)78-46/h26-30,35-43,45-47,53,56-58,64-72H,2-24,48H2,1H3,(H,49,60)(H,50,62)(H,51,63)(H,52,73)(H,54,61)/t26-,27-,28+,29+,30+,35+,36+,37+,38-,39-,40-,41-,42-,43-,45?,46?,47?/m0/s1.

What are the key properties of (2S)-6-[[6-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-6-oxohexanoyl]amino]-2-[bis[2-oxo-2-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide?

(2S)-6-[[6-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-6-oxohexanoyl]amino]-2-[bis[2-oxo-2-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide has a molecular weight of 1147.24 g/mol, XLogP of -9.99, 38 rotatable bonds, 19 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[6-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-6-oxohexanoyl]amino]-2-[bis[2-oxo-2-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide is sourced from PubChem (CID 158526099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).