[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3R)-3-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate

C43H48N6O7 — CID 163118092

About [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3R)-3-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate

[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3R)-3-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate (PubChem CID 163118092) has the molecular formula C43H48N6O7 and a molecular weight of 760.89 g/mol. Its IUPAC name is [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3R)-3-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate.

Molecular Properties

• Compound Name: [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3R)-3-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate
• PubChem CID: 163118092
• Molecular Formula: C43H48N6O7
• Molecular Weight: 760.89 g/mol
• Exact Mass: 760.36
• IUPAC Name: [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3R)-3-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate
• SMILES: CCCCCNc1cc(-c2cc(CC[C@H]3O[C@]3(C)C(=O)O[C@@H]3Cc4c(cc5oc(C)cc(=O)c5c4O)OC3(C)C)cc(N)n2)cc(CN2C=C3N=CC=C3C2)n1
• InChI: InChI=1S/C43H48N6O7/c1-6-7-8-12-46-38-18-27(17-28(47-38)22-49-21-26-11-13-45-31(26)23-49)30-15-25(16-37(44)48-30)9-10-35-43(5,56-35)41(52)54-36-19-29-33(55-42(36,3)4)20-34-39(40(29)51)32(50)14-24(2)53-34/h11,13-18,20,23,35-36,51H,6-10,12,19,21-22H2,1-5H3,(H2,44,48)(H,46,47)/t35-,36-,43+/m1/s1
• InChIKey: ANSOLCPKJKZJOM-SRQYKQGJSA-N
• XLogP: 6.53
• TPSA: 177.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.89
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3R)-3-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate?

The IUPAC name of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3R)-3-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate (CID 163118092) is [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3R)-3-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate.

What is the SMILES notation for [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3R)-3-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate?

The canonical SMILES for [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3R)-3-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate is CCCCCNc1cc(-c2cc(CC[C@H]3O[C@]3(C)C(=O)O[C@@H]3Cc4c(cc5oc(C)cc(=O)c5c4O)OC3(C)C)cc(N)n2)cc(CN2C=C3N=CC=C3C2)n1.

What is the InChIKey of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3R)-3-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate?

The InChIKey is ANSOLCPKJKZJOM-SRQYKQGJSA-N. The full InChI is InChI=1S/C43H48N6O7/c1-6-7-8-12-46-38-18-27(17-28(47-38)22-49-21-26-11-13-45-31(26)23-49)30-15-25(16-37(44)48-30)9-10-35-43(5,56-35)41(52)54-36-19-29-33(55-42(36,3)4)20-34-39(40(29)51)32(50)14-24(2)53-34/h11,13-18,20,23,35-36,51H,6-10,12,19,21-22H2,1-5H3,(H2,44,48)(H,46,47)/t35-,36-,43+/m1/s1.

What are the key properties of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3R)-3-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate?

[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3R)-3-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate has a molecular weight of 760.89 g/mol, XLogP of 6.53, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3R)-3-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate is sourced from PubChem (CID 163118092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).