N-(1-amino-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide

C27H36N2O7S — CID 133081770

About N-(1-amino-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide

N-(1-amino-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide (PubChem CID 133081770) has the molecular formula C27H36N2O7S and a molecular weight of 532.66 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide.

Molecular Properties

• Compound Name: N-(1-amino-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
• PubChem CID: 133081770
• Molecular Formula: C27H36N2O7S
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.22
• IUPAC Name: N-(1-amino-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
• SMILES: CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCC(=O)NC(C)C(N)=O)cc3)c2)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H36N2O7S/c1-15-6-9-18(25-23(32)22(31)24(33)27(36-25)37-3)14-19(15)13-17-7-10-20(11-8-17)35-12-4-5-21(30)29-16(2)26(28)34/h6-11,14,16,22-25,27,31-33H,4-5,12-13H2,1-3H3,(H2,28,34)(H,29,30)/t16?,22-,23?,24+,25+,27-/m1/s1
• InChIKey: VQLDBWCKMRWTBX-QHHHKBOISA-N
• XLogP: 1.58
• TPSA: 151.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide?

The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide (CID 133081770) is N-(1-amino-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide.

What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide?

The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCC(=O)NC(C)C(N)=O)cc3)c2)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide?

The InChIKey is VQLDBWCKMRWTBX-QHHHKBOISA-N. The full InChI is InChI=1S/C27H36N2O7S/c1-15-6-9-18(25-23(32)22(31)24(33)27(36-25)37-3)14-19(15)13-17-7-10-20(11-8-17)35-12-4-5-21(30)29-16(2)26(28)34/h6-11,14,16,22-25,27,31-33H,4-5,12-13H2,1-3H3,(H2,28,34)(H,29,30)/t16?,22-,23?,24+,25+,27-/m1/s1.

What are the key properties of N-(1-amino-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide?

N-(1-amino-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide has a molecular weight of 532.66 g/mol, XLogP of 1.58, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide is sourced from PubChem (CID 133081770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).