N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid

C29H34ClN5O10 — CID 16718249

About N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid (PubChem CID 16718249) has the molecular formula C29H34ClN5O10 and a molecular weight of 648.07 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid
• PubChem CID: 16718249
• Molecular Formula: C29H34ClN5O10
• Molecular Weight: 648.07 g/mol
• Exact Mass: 647.20
• IUPAC Name: N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid
• SMILES: O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
• InChI: InChI=1S/C23H22ClN5O3.C6H12O7/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20;7-1-2(8)3(9)4(10)5(11)6(12)13/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31);2-5,7-11H,1H2,(H,12,13)/b25-21-;/t;2-,3+,4+,5+/m.0/s1
• InChIKey: JGIMKSYRTUFJFV-LGVIEROASA-N
• XLogP: 0.64
• TPSA: 245.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.07
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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 N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid?

The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid (CID 16718249) is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid.

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid is O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.

What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid?

The InChIKey is JGIMKSYRTUFJFV-LGVIEROASA-N. The full InChI is InChI=1S/C23H22ClN5O3.C6H12O7/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20;7-1-2(8)3(9)4(10)5(11)6(12)13/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31);2-5,7-11H,1H2,(H,12,13)/b25-21-;/t;2-,3+,4+,5+/m.0/s1.

What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid?

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid has a molecular weight of 648.07 g/mol, XLogP of 0.64, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid is sourced from PubChem (CID 16718249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).