[4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid

C27H37ClN8O5S — CID 118107700

About [4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid

[4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid (PubChem CID 118107700) has the molecular formula C27H37ClN8O5S and a molecular weight of 621.16 g/mol. Its IUPAC name is [4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid
• PubChem CID: 118107700
• Molecular Formula: C27H37ClN8O5S
• Molecular Weight: 621.16 g/mol
• Exact Mass: 620.23
• IUPAC Name: [4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid
• SMILES: [H]/N=C(\N)N1CCC(C(=O)N2C[C@@H](C3CCN(S(C)(=O)=O)CC3)C[C@H]2c2nc(-c3ccc(NC(=O)O)cc3)c(Cl)[nH]2)CC1
• InChI: InChI=1S/C27H37ClN8O5S/c1-42(40,41)35-12-8-16(9-13-35)19-14-21(36(15-19)25(37)18-6-10-34(11-7-18)26(29)30)24-32-22(23(28)33-24)17-2-4-20(5-3-17)31-27(38)39/h2-5,16,18-19,21,31H,6-15H2,1H3,(H3,29,30)(H,32,33)(H,38,39)/t19-,21-/m0/s1
• InChIKey: AKPJTJVLEYNGAY-FPOVZHCZSA-N
• XLogP: 2.99
• TPSA: 188.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.16
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid?

The IUPAC name of [4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid (CID 118107700) is [4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid.

What is the SMILES notation for [4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid?

The canonical SMILES for [4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid is [H]/N=C(\N)N1CCC(C(=O)N2C[C@@H](C3CCN(S(C)(=O)=O)CC3)C[C@H]2c2nc(-c3ccc(NC(=O)O)cc3)c(Cl)[nH]2)CC1.

What is the InChIKey of [4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid?

The InChIKey is AKPJTJVLEYNGAY-FPOVZHCZSA-N. The full InChI is InChI=1S/C27H37ClN8O5S/c1-42(40,41)35-12-8-16(9-13-35)19-14-21(36(15-19)25(37)18-6-10-34(11-7-18)26(29)30)24-32-22(23(28)33-24)17-2-4-20(5-3-17)31-27(38)39/h2-5,16,18-19,21,31H,6-15H2,1H3,(H3,29,30)(H,32,33)(H,38,39)/t19-,21-/m0/s1.

What are the key properties of [4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid?

[4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid has a molecular weight of 621.16 g/mol, XLogP of 2.99, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid is sourced from PubChem (CID 118107700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).