5-[3-[4-[4-[(5R)-2-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-3-(3-methylbutyl)-4-(4-methylphenyl)cyclopenta-1,4-diene-1-carboxylic acid

C56H67N6O6PS — CID 153358869

About 5-[3-[4-[4-[(5R)-2-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-3-(3-methylbutyl)-4-(4-methylphenyl)cyclopenta-1,4-diene-1-carboxylic acid

5-[3-[4-[4-[(5R)-2-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-3-(3-methylbutyl)-4-(4-methylphenyl)cyclopenta-1,4-diene-1-carboxylic acid (PubChem CID 153358869) has the molecular formula C56H67N6O6PS and a molecular weight of 983.23 g/mol. Its IUPAC name is 5-[3-[4-[4-[(5R)-2-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-3-(3-methylbutyl)-4-(4-methylphenyl)cyclopenta-1,4-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[4-[4-[(5R)-2-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-3-(3-methylbutyl)-4-(4-methylphenyl)cyclopenta-1,4-diene-1-carboxylic acid
• PubChem CID: 153358869
• Molecular Formula: C56H67N6O6PS
• Molecular Weight: 983.23 g/mol
• Exact Mass: 982.46
• IUPAC Name: 5-[3-[4-[4-[(5R)-2-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-3-(3-methylbutyl)-4-(4-methylphenyl)cyclopenta-1,4-diene-1-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc(N3CCN(c4ccc(N5C[C@@H](C)OP5(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)=C(c2ccc(C)cc2)C1CCC(C)C
• InChI: InChI=1S/C56H67N6O6PS/c1-38(2)16-26-50-41(5)53(56(63)64)55(54(50)42-19-17-39(3)18-20-42)43-12-11-13-47(34-43)60-32-30-59(31-33-60)45-21-23-46(24-22-45)61-36-40(4)68-69(61,67)48-25-27-51(52(35-48)62(65)66)57-44(28-29-58(6)7)37-70-49-14-9-8-10-15-49/h8-15,17-25,27,34-35,38,40,44,50,57H,16,26,28-33,36-37H2,1-7H3,(H,63,64)/t40-,44-,50?,69?/m1/s1
• InChIKey: OQXJCNFOILUEPX-SCZRCXBXSA-N
• XLogP: 11.88
• TPSA: 131.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.23
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[4-[(5R)-2-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-3-(3-methylbutyl)-4-(4-methylphenyl)cyclopenta-1,4-diene-1-carboxylic acid?

The IUPAC name of 5-[3-[4-[4-[(5R)-2-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-3-(3-methylbutyl)-4-(4-methylphenyl)cyclopenta-1,4-diene-1-carboxylic acid (CID 153358869) is 5-[3-[4-[4-[(5R)-2-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-3-(3-methylbutyl)-4-(4-methylphenyl)cyclopenta-1,4-diene-1-carboxylic acid.

What is the SMILES notation for 5-[3-[4-[4-[(5R)-2-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-3-(3-methylbutyl)-4-(4-methylphenyl)cyclopenta-1,4-diene-1-carboxylic acid?

The canonical SMILES for 5-[3-[4-[4-[(5R)-2-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-3-(3-methylbutyl)-4-(4-methylphenyl)cyclopenta-1,4-diene-1-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(N3CCN(c4ccc(N5C[C@@H](C)OP5(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)=C(c2ccc(C)cc2)C1CCC(C)C.

What is the InChIKey of 5-[3-[4-[4-[(5R)-2-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-3-(3-methylbutyl)-4-(4-methylphenyl)cyclopenta-1,4-diene-1-carboxylic acid?

The InChIKey is OQXJCNFOILUEPX-SCZRCXBXSA-N. The full InChI is InChI=1S/C56H67N6O6PS/c1-38(2)16-26-50-41(5)53(56(63)64)55(54(50)42-19-17-39(3)18-20-42)43-12-11-13-47(34-43)60-32-30-59(31-33-60)45-21-23-46(24-22-45)61-36-40(4)68-69(61,67)48-25-27-51(52(35-48)62(65)66)57-44(28-29-58(6)7)37-70-49-14-9-8-10-15-49/h8-15,17-25,27,34-35,38,40,44,50,57H,16,26,28-33,36-37H2,1-7H3,(H,63,64)/t40-,44-,50?,69?/m1/s1.

What are the key properties of 5-[3-[4-[4-[(5R)-2-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-3-(3-methylbutyl)-4-(4-methylphenyl)cyclopenta-1,4-diene-1-carboxylic acid?

5-[3-[4-[4-[(5R)-2-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-3-(3-methylbutyl)-4-(4-methylphenyl)cyclopenta-1,4-diene-1-carboxylic acid has a molecular weight of 983.23 g/mol, XLogP of 11.88, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[4-[(5R)-2-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-3-(3-methylbutyl)-4-(4-methylphenyl)cyclopenta-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 153358869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).