N-(2-chlorophenyl)-3-[4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide

C28H34ClN9O4 — CID 87837007

About N-(2-chlorophenyl)-3-[4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide

N-(2-chlorophenyl)-3-[4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide (PubChem CID 87837007) has the molecular formula C28H34ClN9O4 and a molecular weight of 596.09 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-[4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-3-[4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide
• PubChem CID: 87837007
• Molecular Formula: C28H34ClN9O4
• Molecular Weight: 596.09 g/mol
• Exact Mass: 595.24
• IUPAC Name: N-(2-chlorophenyl)-3-[4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide
• SMILES: N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccccc4Cl)cc3)nc(N3C[C@H](O)C[C@@H](O)C3)n2)C1
• InChI: InChI=1S/C28H34ClN9O4/c29-22-3-1-2-4-23(22)33-25(42)11-24(41)16-5-7-19(8-6-16)32-26-34-27(37-12-17(30)9-18(31)13-37)36-28(35-26)38-14-20(39)10-21(40)15-38/h1-8,17-18,20-21,39-40H,9-15,30-31H2,(H,33,42)(H,32,34,35,36)/t17-,18+,20-,21-/m1/s1
• InChIKey: CWSIMJNWWIAVJI-KOUHRCEDSA-N
• XLogP: 1.28
• TPSA: 195.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.09
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-[4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide?

The IUPAC name of N-(2-chlorophenyl)-3-[4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide (CID 87837007) is N-(2-chlorophenyl)-3-[4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide.

What is the SMILES notation for N-(2-chlorophenyl)-3-[4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide?

The canonical SMILES for N-(2-chlorophenyl)-3-[4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccccc4Cl)cc3)nc(N3C[C@H](O)C[C@@H](O)C3)n2)C1.

What is the InChIKey of N-(2-chlorophenyl)-3-[4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide?

The InChIKey is CWSIMJNWWIAVJI-KOUHRCEDSA-N. The full InChI is InChI=1S/C28H34ClN9O4/c29-22-3-1-2-4-23(22)33-25(42)11-24(41)16-5-7-19(8-6-16)32-26-34-27(37-12-17(30)9-18(31)13-37)36-28(35-26)38-14-20(39)10-21(40)15-38/h1-8,17-18,20-21,39-40H,9-15,30-31H2,(H,33,42)(H,32,34,35,36)/t17-,18+,20-,21-/m1/s1.

What are the key properties of N-(2-chlorophenyl)-3-[4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide?

N-(2-chlorophenyl)-3-[4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide has a molecular weight of 596.09 g/mol, XLogP of 1.28, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-3-[4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide is sourced from PubChem (CID 87837007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).