5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-phosphorosooxypiperidin-1-yl)butan-2-yl]amino]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid

C54H60ClN7O8P2S — CID 174997747

About 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-phosphorosooxypiperidin-1-yl)butan-2-yl]amino]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid

5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-phosphorosooxypiperidin-1-yl)butan-2-yl]amino]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 174997747) has the molecular formula C54H60ClN7O8P2S and a molecular weight of 1064.58 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-phosphorosooxypiperidin-1-yl)butan-2-yl]amino]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-phosphorosooxypiperidin-1-yl)butan-2-yl]amino]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
• PubChem CID: 174997747
• Molecular Formula: C54H60ClN7O8P2S
• Molecular Weight: 1064.58 g/mol
• Exact Mass: 1063.34
• IUPAC Name: 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-phosphorosooxypiperidin-1-yl)butan-2-yl]amino]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5CCO[P@]5(=O)c5ccc(N[C@H](CCN6CCC(OP=O)CC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C54H60ClN7O8P2S/c1-37(2)61-38(3)51(54(63)64)52(53(61)39-12-14-41(55)15-13-39)40-8-7-9-45(34-40)59-30-28-58(29-31-59)43-16-18-44(19-17-43)60-32-33-69-72(60,68)47-20-21-49(50(35-47)62(65)66)56-42(36-73-48-10-5-4-6-11-48)22-25-57-26-23-46(24-27-57)70-71-67/h4-21,34-35,37,42,46,56H,22-33,36H2,1-3H3,(H,63,64)/t42-,72-/m1/s1
• InChIKey: YMAZGRVXVKNVMM-AEOMVNJQSA-N
• XLogP: 12.30
• TPSA: 162.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.58
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-phosphorosooxypiperidin-1-yl)butan-2-yl]amino]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-phosphorosooxypiperidin-1-yl)butan-2-yl]amino]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid (CID 174997747) is 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-phosphorosooxypiperidin-1-yl)butan-2-yl]amino]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-phosphorosooxypiperidin-1-yl)butan-2-yl]amino]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-phosphorosooxypiperidin-1-yl)butan-2-yl]amino]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5CCO[P@]5(=O)c5ccc(N[C@H](CCN6CCC(OP=O)CC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C.

What is the InChIKey of 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-phosphorosooxypiperidin-1-yl)butan-2-yl]amino]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid?

The InChIKey is YMAZGRVXVKNVMM-AEOMVNJQSA-N. The full InChI is InChI=1S/C54H60ClN7O8P2S/c1-37(2)61-38(3)51(54(63)64)52(53(61)39-12-14-41(55)15-13-39)40-8-7-9-45(34-40)59-30-28-58(29-31-59)43-16-18-44(19-17-43)60-32-33-69-72(60,68)47-20-21-49(50(35-47)62(65)66)56-42(36-73-48-10-5-4-6-11-48)22-25-57-26-23-46(24-27-57)70-71-67/h4-21,34-35,37,42,46,56H,22-33,36H2,1-3H3,(H,63,64)/t42-,72-/m1/s1.

What are the key properties of 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-phosphorosooxypiperidin-1-yl)butan-2-yl]amino]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid?

5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-phosphorosooxypiperidin-1-yl)butan-2-yl]amino]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 1064.58 g/mol, XLogP of 12.30, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-phosphorosooxypiperidin-1-yl)butan-2-yl]amino]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 174997747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).