(2S)-N-[[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-phenyl-2-[[2-(prop-2-enoylamino)acetyl]amino]propanamide

C23H32N4O9 — CID 54161622

About (2S)-N-[[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-phenyl-2-[[2-(prop-2-enoylamino)acetyl]amino]propanamide

(2S)-N-[[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-phenyl-2-[[2-(prop-2-enoylamino)acetyl]amino]propanamide (PubChem CID 54161622) has the molecular formula C23H32N4O9 and a molecular weight of 508.53 g/mol. Its IUPAC name is (2S)-N-[[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-phenyl-2-[[2-(prop-2-enoylamino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-phenyl-2-[[2-(prop-2-enoylamino)acetyl]amino]propanamide
• PubChem CID: 54161622
• Molecular Formula: C23H32N4O9
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.22
• IUPAC Name: (2S)-N-[[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-phenyl-2-[[2-(prop-2-enoylamino)acetyl]amino]propanamide
• SMILES: C=CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCO[C@@H]1OC(CO)[C@@H](O)C(O)C1NC(C)=O
• InChI: InChI=1S/C23H32N4O9/c1-3-17(30)24-10-18(31)27-15(9-14-7-5-4-6-8-14)22(34)25-12-35-23-19(26-13(2)29)21(33)20(32)16(11-28)36-23/h3-8,15-16,19-21,23,28,32-33H,1,9-12H2,2H3,(H,24,30)(H,25,34)(H,26,29)(H,27,31)/t15-,16?,19?,20+,21?,23+/m0/s1
• InChIKey: OOUSNHUCHCLKAE-XAEOKDKASA-N
• XLogP: -2.95
• TPSA: 195.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-phenyl-2-[[2-(prop-2-enoylamino)acetyl]amino]propanamide?

The IUPAC name of (2S)-N-[[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-phenyl-2-[[2-(prop-2-enoylamino)acetyl]amino]propanamide (CID 54161622) is (2S)-N-[[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-phenyl-2-[[2-(prop-2-enoylamino)acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-phenyl-2-[[2-(prop-2-enoylamino)acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-[[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-phenyl-2-[[2-(prop-2-enoylamino)acetyl]amino]propanamide is C=CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCO[C@@H]1OC(CO)[C@@H](O)C(O)C1NC(C)=O.

What is the InChIKey of (2S)-N-[[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-phenyl-2-[[2-(prop-2-enoylamino)acetyl]amino]propanamide?

The InChIKey is OOUSNHUCHCLKAE-XAEOKDKASA-N. The full InChI is InChI=1S/C23H32N4O9/c1-3-17(30)24-10-18(31)27-15(9-14-7-5-4-6-8-14)22(34)25-12-35-23-19(26-13(2)29)21(33)20(32)16(11-28)36-23/h3-8,15-16,19-21,23,28,32-33H,1,9-12H2,2H3,(H,24,30)(H,25,34)(H,26,29)(H,27,31)/t15-,16?,19?,20+,21?,23+/m0/s1.

What are the key properties of (2S)-N-[[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-phenyl-2-[[2-(prop-2-enoylamino)acetyl]amino]propanamide?

(2S)-N-[[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-phenyl-2-[[2-(prop-2-enoylamino)acetyl]amino]propanamide has a molecular weight of 508.53 g/mol, XLogP of -2.95, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-phenyl-2-[[2-(prop-2-enoylamino)acetyl]amino]propanamide is sourced from PubChem (CID 54161622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).