(2R)-5-[[(2R)-6-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxohexan-2-yl]amino]-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid;hydrochloride

C46H45Cl5N8O7 — CID 158341786

About (2R)-5-[[(2R)-6-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxohexan-2-yl]amino]-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid;hydrochloride

(2R)-5-[[(2R)-6-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxohexan-2-yl]amino]-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid;hydrochloride (PubChem CID 158341786) has the molecular formula C46H45Cl5N8O7 and a molecular weight of 999.18 g/mol. Its IUPAC name is (2R)-5-[[(2R)-6-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxohexan-2-yl]amino]-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2R)-5-[[(2R)-6-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxohexan-2-yl]amino]-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid;hydrochloride
• PubChem CID: 158341786
• Molecular Formula: C46H45Cl5N8O7
• Molecular Weight: 999.18 g/mol
• Exact Mass: 996.19
• IUPAC Name: (2R)-5-[[(2R)-6-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxohexan-2-yl]amino]-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid;hydrochloride
• SMILES: Cl.NCCCC[C@@H](NC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3c(=O)[nH]c(N)nc3n2)cc1)C(=O)O)C(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1
• InChI: InChI=1S/C46H44Cl4N8O7.ClH/c47-33-13-7-26(19-35(33)49)17-30-23-58(24-31(41(30)61)18-27-8-14-34(48)36(50)20-27)44(63)37(3-1-2-16-51)55-39(60)15-11-29(45(64)65)21-38(59)28-9-4-25(5-10-28)6-12-32-22-53-40-42(54-32)56-46(52)57-43(40)62;/h4-5,7-10,13-14,17-20,22,29,37H,1-3,6,11-12,15-16,21,23-24,51H2,(H,55,60)(H,64,65)(H3,52,54,56,57,62);1H/b30-17+,31-18+;/t29-,37-;/m1./s1
• InChIKey: PKGAYSFGYSGDTK-ALTNBFCZSA-N
• XLogP: 7.36
• TPSA: 244.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.18
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[(2R)-6-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxohexan-2-yl]amino]-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid;hydrochloride?

The IUPAC name of (2R)-5-[[(2R)-6-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxohexan-2-yl]amino]-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid;hydrochloride (CID 158341786) is (2R)-5-[[(2R)-6-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxohexan-2-yl]amino]-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid;hydrochloride.

What is the SMILES notation for (2R)-5-[[(2R)-6-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxohexan-2-yl]amino]-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid;hydrochloride?

The canonical SMILES for (2R)-5-[[(2R)-6-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxohexan-2-yl]amino]-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid;hydrochloride is Cl.NCCCC[C@@H](NC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3c(=O)[nH]c(N)nc3n2)cc1)C(=O)O)C(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1.

What is the InChIKey of (2R)-5-[[(2R)-6-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxohexan-2-yl]amino]-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid;hydrochloride?

The InChIKey is PKGAYSFGYSGDTK-ALTNBFCZSA-N. The full InChI is InChI=1S/C46H44Cl4N8O7.ClH/c47-33-13-7-26(19-35(33)49)17-30-23-58(24-31(41(30)61)18-27-8-14-34(48)36(50)20-27)44(63)37(3-1-2-16-51)55-39(60)15-11-29(45(64)65)21-38(59)28-9-4-25(5-10-28)6-12-32-22-53-40-42(54-32)56-46(52)57-43(40)62;/h4-5,7-10,13-14,17-20,22,29,37H,1-3,6,11-12,15-16,21,23-24,51H2,(H,55,60)(H,64,65)(H3,52,54,56,57,62);1H/b30-17+,31-18+;/t29-,37-;/m1./s1.

What are the key properties of (2R)-5-[[(2R)-6-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxohexan-2-yl]amino]-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid;hydrochloride?

(2R)-5-[[(2R)-6-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxohexan-2-yl]amino]-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid;hydrochloride has a molecular weight of 999.18 g/mol, XLogP of 7.36, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[(2R)-6-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxohexan-2-yl]amino]-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid;hydrochloride is sourced from PubChem (CID 158341786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).