(2S)-N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-1-(4-methoxyphenyl)pyrrolidine-2-carboxamide

C24H30Cl2N6O3 — CID 24772625

About (2S)-N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-1-(4-methoxyphenyl)pyrrolidine-2-carboxamide

(2S)-N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-1-(4-methoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 24772625) has the molecular formula C24H30Cl2N6O3 and a molecular weight of 521.45 g/mol. Its IUPAC name is (2S)-N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-1-(4-methoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-1-(4-methoxyphenyl)pyrrolidine-2-carboxamide
• PubChem CID: 24772625
• Molecular Formula: C24H30Cl2N6O3
• Molecular Weight: 521.45 g/mol
• Exact Mass: 520.18
• IUPAC Name: (2S)-N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-1-(4-methoxyphenyl)pyrrolidine-2-carboxamide
• SMILES: COc1ccc(N2CCC[C@H]2C(=O)N/C(N)=N/Cc2cc(Cl)c(NC(=O)CN(C)C)c(Cl)c2)cc1
• InChI: InChI=1S/C24H30Cl2N6O3/c1-31(2)14-21(33)29-22-18(25)11-15(12-19(22)26)13-28-24(27)30-23(34)20-5-4-10-32(20)16-6-8-17(35-3)9-7-16/h6-9,11-12,20H,4-5,10,13-14H2,1-3H3,(H,29,33)(H3,27,28,30,34)/t20-/m0/s1
• InChIKey: BHYMGGCQSHAYDO-FQEVSTJZSA-N
• XLogP: 3.10
• TPSA: 112.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-1-(4-methoxyphenyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-1-(4-methoxyphenyl)pyrrolidine-2-carboxamide (CID 24772625) is (2S)-N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-1-(4-methoxyphenyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-1-(4-methoxyphenyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-1-(4-methoxyphenyl)pyrrolidine-2-carboxamide is COc1ccc(N2CCC[C@H]2C(=O)N/C(N)=N/Cc2cc(Cl)c(NC(=O)CN(C)C)c(Cl)c2)cc1.

What is the InChIKey of (2S)-N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-1-(4-methoxyphenyl)pyrrolidine-2-carboxamide?

The InChIKey is BHYMGGCQSHAYDO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30Cl2N6O3/c1-31(2)14-21(33)29-22-18(25)11-15(12-19(22)26)13-28-24(27)30-23(34)20-5-4-10-32(20)16-6-8-17(35-3)9-7-16/h6-9,11-12,20H,4-5,10,13-14H2,1-3H3,(H,29,33)(H3,27,28,30,34)/t20-/m0/s1.

What are the key properties of (2S)-N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-1-(4-methoxyphenyl)pyrrolidine-2-carboxamide?

(2S)-N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-1-(4-methoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 521.45 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-1-(4-methoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 24772625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).