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

C28H34Cl2N8O4 — CID 162304438

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

N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-dihydroxycyclopentyl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;hydrochloride (PubChem CID 162304438) has the molecular formula C28H34Cl2N8O4 and a molecular weight of 617.54 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-dihydroxycyclopentyl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;hydrochloride.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-dihydroxycyclopentyl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;hydrochloride
• PubChem CID: 162304438
• Molecular Formula: C28H34Cl2N8O4
• Molecular Weight: 617.54 g/mol
• Exact Mass: 616.21
• IUPAC Name: N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-dihydroxycyclopentyl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;hydrochloride
• SMILES: Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccccc4Cl)cc3)nc(C3C[C@@H](O)[C@@H](O)C3)n2)C1
• InChI: InChI=1S/C28H33ClN8O4.ClH/c29-20-3-1-2-4-21(20)33-25(41)12-22(38)15-5-7-19(8-6-15)32-27-34-26(16-9-23(39)24(40)10-16)35-28(36-27)37-13-17(30)11-18(31)14-37;/h1-8,16-18,23-24,39-40H,9-14,30-31H2,(H,33,41)(H,32,34,35,36);1H/t16?,17-,18+,23-,24+
• InChIKey: VDPHTGVCSHRGDU-WHKSUVEXSA-N
• XLogP: 2.37
• TPSA: 192.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.54
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-dihydroxycyclopentyl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;hydrochloride?

The IUPAC name of N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-dihydroxycyclopentyl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;hydrochloride (CID 162304438) is N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-dihydroxycyclopentyl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;hydrochloride.

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

The canonical SMILES for N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-dihydroxycyclopentyl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;hydrochloride is Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccccc4Cl)cc3)nc(C3C[C@@H](O)[C@@H](O)C3)n2)C1.

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

The InChIKey is VDPHTGVCSHRGDU-WHKSUVEXSA-N. The full InChI is InChI=1S/C28H33ClN8O4.ClH/c29-20-3-1-2-4-21(20)33-25(41)12-22(38)15-5-7-19(8-6-15)32-27-34-26(16-9-23(39)24(40)10-16)35-28(36-27)37-13-17(30)11-18(31)14-37;/h1-8,16-18,23-24,39-40H,9-14,30-31H2,(H,33,41)(H,32,34,35,36);1H/t16?,17-,18+,23-,24+;.

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

N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-dihydroxycyclopentyl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;hydrochloride has a molecular weight of 617.54 g/mol, XLogP of 2.37, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-dihydroxycyclopentyl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;hydrochloride is sourced from PubChem (CID 162304438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).