(2S,5S)-5-[4-[8-(hydroxyamino)-7-oxooctoxy]butanoyl-methylamino]-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C44H80N4O10 — CID 163537424

About (2S,5S)-5-[4-[8-(hydroxyamino)-7-oxooctoxy]butanoyl-methylamino]-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-5-[4-[8-(hydroxyamino)-7-oxooctoxy]butanoyl-methylamino]-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 163537424) has the molecular formula C44H80N4O10 and a molecular weight of 825.14 g/mol. Its IUPAC name is (2S,5S)-5-[4-[8-(hydroxyamino)-7-oxooctoxy]butanoyl-methylamino]-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2S,5S)-5-[4-[8-(hydroxyamino)-7-oxooctoxy]butanoyl-methylamino]-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 163537424
• Molecular Formula: C44H80N4O10
• Molecular Weight: 825.14 g/mol
• Exact Mass: 824.59
• IUPAC Name: (2S,5S)-5-[4-[8-(hydroxyamino)-7-oxooctoxy]butanoyl-methylamino]-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• SMILES: CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(C)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCOCCCCCCC(=O)CNO)C(C)C
• InChI: InChI=1S/C44H80N4O10/c1-13-31(6)42(38(56-11)27-40(53)48-23-18-21-36(48)43(57-12)32(7)33(8)49)47(10)44(54)35(29(2)3)26-37(51)41(30(4)5)46(9)39(52)22-19-25-58-24-17-15-14-16-20-34(50)28-45-55/h29-32,35-36,38,41-43,45,55H,13-28H2,1-12H3/t31?,32-,35-,36-,38+,41-,42-,43+/m0/s1
• InChIKey: APPFSSOGSNQWTL-ZGIAMCKBSA-N
• XLogP: 5.51
• TPSA: 172.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.14
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,5S)-5-[4-[8-(hydroxyamino)-7-oxooctoxy]butanoyl-methylamino]-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2S,5S)-5-[4-[8-(hydroxyamino)-7-oxooctoxy]butanoyl-methylamino]-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 163537424) is (2S,5S)-5-[4-[8-(hydroxyamino)-7-oxooctoxy]butanoyl-methylamino]-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S,5S)-5-[4-[8-(hydroxyamino)-7-oxooctoxy]butanoyl-methylamino]-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2S,5S)-5-[4-[8-(hydroxyamino)-7-oxooctoxy]butanoyl-methylamino]-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(C)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCOCCCCCCC(=O)CNO)C(C)C.

What is the InChIKey of (2S,5S)-5-[4-[8-(hydroxyamino)-7-oxooctoxy]butanoyl-methylamino]-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is APPFSSOGSNQWTL-ZGIAMCKBSA-N. The full InChI is InChI=1S/C44H80N4O10/c1-13-31(6)42(38(56-11)27-40(53)48-23-18-21-36(48)43(57-12)32(7)33(8)49)47(10)44(54)35(29(2)3)26-37(51)41(30(4)5)46(9)39(52)22-19-25-58-24-17-15-14-16-20-34(50)28-45-55/h29-32,35-36,38,41-43,45,55H,13-28H2,1-12H3/t31?,32-,35-,36-,38+,41-,42-,43+/m0/s1.

What are the key properties of (2S,5S)-5-[4-[8-(hydroxyamino)-7-oxooctoxy]butanoyl-methylamino]-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

(2S,5S)-5-[4-[8-(hydroxyamino)-7-oxooctoxy]butanoyl-methylamino]-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 825.14 g/mol, XLogP of 5.51, 31 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-[4-[8-(hydroxyamino)-7-oxooctoxy]butanoyl-methylamino]-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 163537424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).