N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide

C31H40N2O6S — CID 166850424

About N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide

N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide (PubChem CID 166850424) has the molecular formula C31H40N2O6S and a molecular weight of 568.74 g/mol. Its IUPAC name is N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide.

Molecular Properties

• Compound Name: N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide
• PubChem CID: 166850424
• Molecular Formula: C31H40N2O6S
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.26
• IUPAC Name: N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide
• SMILES: C#CCN(C)CCNC(=O)CCCOc1ccc(Cc2cc([C@@H]3OC(C#SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
• InChI: InChI=1S/C31H40N2O6S/c1-5-15-33(3)16-14-32-27(34)7-6-17-38-25-12-9-22(10-13-25)18-24-19-23(11-8-21(24)2)31-30(37)29(36)28(35)26(39-31)20-40-4/h1,8-13,19,26,28-31,35-37H,6-7,14-18H2,2-4H3,(H,32,34)/t26?,28-,29+,30-,31+/m1/s1
• InChIKey: MOTZQTLZISMEAT-BBIPMLEGSA-N
• XLogP: 2.27
• TPSA: 111.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide?

The IUPAC name of N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide (CID 166850424) is N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide.

What is the SMILES notation for N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide?

The canonical SMILES for N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide is C#CCN(C)CCNC(=O)CCCOc1ccc(Cc2cc([C@@H]3OC(C#SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1.

What is the InChIKey of N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide?

The InChIKey is MOTZQTLZISMEAT-BBIPMLEGSA-N. The full InChI is InChI=1S/C31H40N2O6S/c1-5-15-33(3)16-14-32-27(34)7-6-17-38-25-12-9-22(10-13-25)18-24-19-23(11-8-21(24)2)31-30(37)29(36)28(35)26(39-31)20-40-4/h1,8-13,19,26,28-31,35-37H,6-7,14-18H2,2-4H3,(H,32,34)/t26?,28-,29+,30-,31+/m1/s1.

What are the key properties of N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide?

N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide has a molecular weight of 568.74 g/mol, XLogP of 2.27, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide is sourced from PubChem (CID 166850424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).