benzyl 2-(3-carbamoyl-2-pyridinyl)-4-[3-[(2S,3R,5R,6S)-1,2,3,4,5,6-hexahydroxy-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl]oxycarbonyl-2-pyridinyl]pyridine-3-carboxylate

C61H43N9O21 — CID 140816939

About benzyl 2-(3-carbamoyl-2-pyridinyl)-4-[3-[(2S,3R,5R,6S)-1,2,3,4,5,6-hexahydroxy-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl]oxycarbonyl-2-pyridinyl]pyridine-3-carboxylate

benzyl 2-(3-carbamoyl-2-pyridinyl)-4-[3-[(2S,3R,5R,6S)-1,2,3,4,5,6-hexahydroxy-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl]oxycarbonyl-2-pyridinyl]pyridine-3-carboxylate (PubChem CID 140816939) has the molecular formula C61H43N9O21 and a molecular weight of 1238.06 g/mol. Its IUPAC name is benzyl 2-(3-carbamoyl-2-pyridinyl)-4-[3-[(2S,3R,5R,6S)-1,2,3,4,5,6-hexahydroxy-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl]oxycarbonyl-2-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-(3-carbamoyl-2-pyridinyl)-4-[3-[(2S,3R,5R,6S)-1,2,3,4,5,6-hexahydroxy-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl]oxycarbonyl-2-pyridinyl]pyridine-3-carboxylate
• PubChem CID: 140816939
• Molecular Formula: C61H43N9O21
• Molecular Weight: 1238.06 g/mol
• Exact Mass: 1237.26
• IUPAC Name: benzyl 2-(3-carbamoyl-2-pyridinyl)-4-[3-[(2S,3R,5R,6S)-1,2,3,4,5,6-hexahydroxy-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl]oxycarbonyl-2-pyridinyl]pyridine-3-carboxylate
• SMILES: NC(=O)c1cccnc1-c1nccc(-c2ncccc2C(=O)OC2(O)[C@@](O)(OC(=O)c3cccnc3)[C@](O)(OC(=O)c3cccnc3)C(O)(OC(=O)c3cccnc3)[C@@](O)(OC(=O)c3cccnc3)[C@]2(O)OC(=O)c2cccnc2)c1C(=O)OCc1ccccc1
• InChI: InChI=1S/C61H43N9O21/c62-48(71)42-18-9-27-69-46(42)47-44(55(78)85-34-35-11-2-1-3-12-35)41(20-28-70-47)45-43(19-10-26-68-45)54(77)91-61(84)59(82,89-52(75)39-16-7-24-66-32-39)57(80,87-50(73)37-14-5-22-64-30-37)56(79,86-49(72)36-13-4-21-63-29-36)58(81,88-51(74)38-15-6-23-65-31-38)60(61,83)90-53(76)40-17-8-25-67-33-40/h1-33,79-84H,34H2,(H2,62,71)/t56?,57-,58-,59+,60+,61?/m1/s1
• InChIKey: SICCIAOXGANERA-VAGTXEBSSA-N
• XLogP: 2.22
• TPSA: 451.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.06
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-carbamoyl-2-pyridinyl)-4-[3-[(2S,3R,5R,6S)-1,2,3,4,5,6-hexahydroxy-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl]oxycarbonyl-2-pyridinyl]pyridine-3-carboxylate?

The IUPAC name of benzyl 2-(3-carbamoyl-2-pyridinyl)-4-[3-[(2S,3R,5R,6S)-1,2,3,4,5,6-hexahydroxy-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl]oxycarbonyl-2-pyridinyl]pyridine-3-carboxylate (CID 140816939) is benzyl 2-(3-carbamoyl-2-pyridinyl)-4-[3-[(2S,3R,5R,6S)-1,2,3,4,5,6-hexahydroxy-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl]oxycarbonyl-2-pyridinyl]pyridine-3-carboxylate.

What is the SMILES notation for benzyl 2-(3-carbamoyl-2-pyridinyl)-4-[3-[(2S,3R,5R,6S)-1,2,3,4,5,6-hexahydroxy-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl]oxycarbonyl-2-pyridinyl]pyridine-3-carboxylate?

The canonical SMILES for benzyl 2-(3-carbamoyl-2-pyridinyl)-4-[3-[(2S,3R,5R,6S)-1,2,3,4,5,6-hexahydroxy-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl]oxycarbonyl-2-pyridinyl]pyridine-3-carboxylate is NC(=O)c1cccnc1-c1nccc(-c2ncccc2C(=O)OC2(O)[C@@](O)(OC(=O)c3cccnc3)[C@](O)(OC(=O)c3cccnc3)C(O)(OC(=O)c3cccnc3)[C@@](O)(OC(=O)c3cccnc3)[C@]2(O)OC(=O)c2cccnc2)c1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-(3-carbamoyl-2-pyridinyl)-4-[3-[(2S,3R,5R,6S)-1,2,3,4,5,6-hexahydroxy-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl]oxycarbonyl-2-pyridinyl]pyridine-3-carboxylate?

The InChIKey is SICCIAOXGANERA-VAGTXEBSSA-N. The full InChI is InChI=1S/C61H43N9O21/c62-48(71)42-18-9-27-69-46(42)47-44(55(78)85-34-35-11-2-1-3-12-35)41(20-28-70-47)45-43(19-10-26-68-45)54(77)91-61(84)59(82,89-52(75)39-16-7-24-66-32-39)57(80,87-50(73)37-14-5-22-64-30-37)56(79,86-49(72)36-13-4-21-63-29-36)58(81,88-51(74)38-15-6-23-65-31-38)60(61,83)90-53(76)40-17-8-25-67-33-40/h1-33,79-84H,34H2,(H2,62,71)/t56?,57-,58-,59+,60+,61?/m1/s1.

What are the key properties of benzyl 2-(3-carbamoyl-2-pyridinyl)-4-[3-[(2S,3R,5R,6S)-1,2,3,4,5,6-hexahydroxy-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl]oxycarbonyl-2-pyridinyl]pyridine-3-carboxylate?

benzyl 2-(3-carbamoyl-2-pyridinyl)-4-[3-[(2S,3R,5R,6S)-1,2,3,4,5,6-hexahydroxy-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl]oxycarbonyl-2-pyridinyl]pyridine-3-carboxylate has a molecular weight of 1238.06 g/mol, XLogP of 2.22, 18 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-(3-carbamoyl-2-pyridinyl)-4-[3-[(2S,3R,5R,6S)-1,2,3,4,5,6-hexahydroxy-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl]oxycarbonyl-2-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 140816939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).