[4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate

C28H33ClN8O5S — CID 122453063

About [4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate

[4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate (PubChem CID 122453063) has the molecular formula C28H33ClN8O5S and a molecular weight of 629.14 g/mol. Its IUPAC name is [4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate.

Molecular Properties

• Compound Name: [4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate
• PubChem CID: 122453063
• Molecular Formula: C28H33ClN8O5S
• Molecular Weight: 629.14 g/mol
• Exact Mass: 628.20
• IUPAC Name: [4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate
• SMILES: CS(=O)(=O)N1CCC([C@H]2C[C@@H](c3nc(-c4ccc(OC(N)=O)cc4)c(Cl)[nH]3)N(C(=O)c3ccc(N=C(N)N)cc3)C2)CC1
• InChI: InChI=1S/C28H33ClN8O5S/c1-43(40,41)36-12-10-16(11-13-36)19-14-22(37(15-19)26(38)18-2-6-20(7-3-18)33-27(30)31)25-34-23(24(29)35-25)17-4-8-21(9-5-17)42-28(32)39/h2-9,16,19,22H,10-15H2,1H3,(H2,32,39)(H,34,35)(H4,30,31,33)/t19-,22-/m0/s1
• InChIKey: YYHNDHOFERZRSJ-UGKGYDQZSA-N
• XLogP: 2.97
• TPSA: 203.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.14
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate?

The IUPAC name of [4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate (CID 122453063) is [4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate.

What is the SMILES notation for [4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate?

The canonical SMILES for [4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate is CS(=O)(=O)N1CCC([C@H]2C[C@@H](c3nc(-c4ccc(OC(N)=O)cc4)c(Cl)[nH]3)N(C(=O)c3ccc(N=C(N)N)cc3)C2)CC1.

What is the InChIKey of [4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate?

The InChIKey is YYHNDHOFERZRSJ-UGKGYDQZSA-N. The full InChI is InChI=1S/C28H33ClN8O5S/c1-43(40,41)36-12-10-16(11-13-36)19-14-22(37(15-19)26(38)18-2-6-20(7-3-18)33-27(30)31)25-34-23(24(29)35-25)17-4-8-21(9-5-17)42-28(32)39/h2-9,16,19,22H,10-15H2,1H3,(H2,32,39)(H,34,35)(H4,30,31,33)/t19-,22-/m0/s1.

What are the key properties of [4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate?

[4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate has a molecular weight of 629.14 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate is sourced from PubChem (CID 122453063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).