(3R)-3-N-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]-2-nitrophenyl]-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine

C52H60ClFN7O6PS2 — CID 153446919

About (3R)-3-N-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]-2-nitrophenyl]-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine

(3R)-3-N-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]-2-nitrophenyl]-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine (PubChem CID 153446919) has the molecular formula C52H60ClFN7O6PS2 and a molecular weight of 1028.65 g/mol. Its IUPAC name is (3R)-3-N-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]-2-nitrophenyl]-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine.

Molecular Properties

• Compound Name: (3R)-3-N-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]-2-nitrophenyl]-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine
• PubChem CID: 153446919
• Molecular Formula: C52H60ClFN7O6PS2
• Molecular Weight: 1028.65 g/mol
• Exact Mass: 1027.35
• IUPAC Name: (3R)-3-N-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]-2-nitrophenyl]-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine
• SMILES: Cc1c(S(C)(=O)=O)c(-c2cc(F)cc(N3CCN(c4ccc(N5CCCO[P@@]5(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C52H60ClFN7O6PS2/c1-36(2)60-37(3)52(70(6,65)66)50(51(60)38-13-15-40(53)16-14-38)39-31-41(54)33-45(32-39)58-28-26-57(27-29-58)43-17-19-44(20-18-43)59-24-10-30-67-68(59,64)46-21-22-48(49(34-46)61(62)63)55-42(23-25-56(4)5)35-69-47-11-8-7-9-12-47/h7-9,11-22,31-34,36,42,55H,10,23-30,35H2,1-6H3/t42-,68+/m1/s1
• InChIKey: REQKROGXHXBTLB-YYEZYRFUSA-N
• XLogP: 11.41
• TPSA: 133.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.65
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 (3R)-3-N-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]-2-nitrophenyl]-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine?

The IUPAC name of (3R)-3-N-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]-2-nitrophenyl]-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine (CID 153446919) is (3R)-3-N-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]-2-nitrophenyl]-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine.

What is the SMILES notation for (3R)-3-N-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]-2-nitrophenyl]-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine?

The canonical SMILES for (3R)-3-N-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]-2-nitrophenyl]-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine is Cc1c(S(C)(=O)=O)c(-c2cc(F)cc(N3CCN(c4ccc(N5CCCO[P@@]5(=O)c5ccc(N[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 (3R)-3-N-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]-2-nitrophenyl]-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine?

The InChIKey is REQKROGXHXBTLB-YYEZYRFUSA-N. The full InChI is InChI=1S/C52H60ClFN7O6PS2/c1-36(2)60-37(3)52(70(6,65)66)50(51(60)38-13-15-40(53)16-14-38)39-31-41(54)33-45(32-39)58-28-26-57(27-29-58)43-17-19-44(20-18-43)59-24-10-30-67-68(59,64)46-21-22-48(49(34-46)61(62)63)55-42(23-25-56(4)5)35-69-47-11-8-7-9-12-47/h7-9,11-22,31-34,36,42,55H,10,23-30,35H2,1-6H3/t42-,68+/m1/s1.

What are the key properties of (3R)-3-N-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]-2-nitrophenyl]-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine?

(3R)-3-N-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]-2-nitrophenyl]-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine has a molecular weight of 1028.65 g/mol, XLogP of 11.41, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-N-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]-2-nitrophenyl]-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine is sourced from PubChem (CID 153446919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).