5-(4-chlorophenyl)-4-[3-[4-[4-[(5S)-2-[4-[(2R)-4-(dimethylamino)-2-(phenylsulfanylmethyl)butyl]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

C53H60ClN6O6PS — CID 159984852

About 5-(4-chlorophenyl)-4-[3-[4-[4-[(5S)-2-[4-[(2R)-4-(dimethylamino)-2-(phenylsulfanylmethyl)butyl]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

5-(4-chlorophenyl)-4-[3-[4-[4-[(5S)-2-[4-[(2R)-4-(dimethylamino)-2-(phenylsulfanylmethyl)butyl]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 159984852) has the molecular formula C53H60ClN6O6PS and a molecular weight of 975.59 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[3-[4-[4-[(5S)-2-[4-[(2R)-4-(dimethylamino)-2-(phenylsulfanylmethyl)butyl]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[(5S)-2-[4-[(2R)-4-(dimethylamino)-2-(phenylsulfanylmethyl)butyl]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
• PubChem CID: 159984852
• Molecular Formula: C53H60ClN6O6PS
• Molecular Weight: 975.59 g/mol
• Exact Mass: 974.37
• IUPAC Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[(5S)-2-[4-[(2R)-4-(dimethylamino)-2-(phenylsulfanylmethyl)butyl]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5C[C@H](C)OP5(=O)c5ccc(C[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C53H60ClN6O6PS/c1-36(2)59-38(4)50(53(61)62)51(52(59)40-15-18-43(54)19-16-40)42-11-10-12-46(32-42)57-29-27-56(28-30-57)44-20-22-45(23-21-44)58-34-37(3)66-67(58,65)47-24-17-41(49(33-47)60(63)64)31-39(25-26-55(5)6)35-68-48-13-8-7-9-14-48/h7-24,32-33,36-37,39H,25-31,34-35H2,1-6H3,(H,61,62)/t37-,39-,67?/m0/s1
• InChIKey: TUYYRIKYACKFHC-XZUKSTNLSA-N
• XLogP: 11.94
• TPSA: 124.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.59
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[3-[4-[4-[(5S)-2-[4-[(2R)-4-(dimethylamino)-2-(phenylsulfanylmethyl)butyl]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-chlorophenyl)-4-[3-[4-[4-[(5S)-2-[4-[(2R)-4-(dimethylamino)-2-(phenylsulfanylmethyl)butyl]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (CID 159984852) is 5-(4-chlorophenyl)-4-[3-[4-[4-[(5S)-2-[4-[(2R)-4-(dimethylamino)-2-(phenylsulfanylmethyl)butyl]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-chlorophenyl)-4-[3-[4-[4-[(5S)-2-[4-[(2R)-4-(dimethylamino)-2-(phenylsulfanylmethyl)butyl]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-chlorophenyl)-4-[3-[4-[4-[(5S)-2-[4-[(2R)-4-(dimethylamino)-2-(phenylsulfanylmethyl)butyl]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5C[C@H](C)OP5(=O)c5ccc(C[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C.

What is the InChIKey of 5-(4-chlorophenyl)-4-[3-[4-[4-[(5S)-2-[4-[(2R)-4-(dimethylamino)-2-(phenylsulfanylmethyl)butyl]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The InChIKey is TUYYRIKYACKFHC-XZUKSTNLSA-N. The full InChI is InChI=1S/C53H60ClN6O6PS/c1-36(2)59-38(4)50(53(61)62)51(52(59)40-15-18-43(54)19-16-40)42-11-10-12-46(32-42)57-29-27-56(28-30-57)44-20-22-45(23-21-44)58-34-37(3)66-67(58,65)47-24-17-41(49(33-47)60(63)64)31-39(25-26-55(5)6)35-68-48-13-8-7-9-14-48/h7-24,32-33,36-37,39H,25-31,34-35H2,1-6H3,(H,61,62)/t37-,39-,67?/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-4-[3-[4-[4-[(5S)-2-[4-[(2R)-4-(dimethylamino)-2-(phenylsulfanylmethyl)butyl]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

5-(4-chlorophenyl)-4-[3-[4-[4-[(5S)-2-[4-[(2R)-4-(dimethylamino)-2-(phenylsulfanylmethyl)butyl]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 975.59 g/mol, XLogP of 11.94, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[3-[4-[4-[(5S)-2-[4-[(2R)-4-(dimethylamino)-2-(phenylsulfanylmethyl)butyl]-3-nitrophenyl]-5-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 159984852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).