2-[4-[3-[4-(aminomethyl)phenyl]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[6-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-4-ynoyl]benzoic acid

C46H41N3O10 — CID 158872048

About 2-[4-[3-[4-(aminomethyl)phenyl]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[6-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-4-ynoyl]benzoic acid

2-[4-[3-[4-(aminomethyl)phenyl]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[6-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-4-ynoyl]benzoic acid (PubChem CID 158872048) has the molecular formula C46H41N3O10 and a molecular weight of 795.85 g/mol. Its IUPAC name is 2-[4-[3-[4-(aminomethyl)phenyl]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[6-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-4-ynoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[4-(aminomethyl)phenyl]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[6-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-4-ynoyl]benzoic acid
• PubChem CID: 158872048
• Molecular Formula: C46H41N3O10
• Molecular Weight: 795.85 g/mol
• Exact Mass: 795.28
• IUPAC Name: 2-[4-[3-[4-(aminomethyl)phenyl]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[6-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-4-ynoyl]benzoic acid
• SMILES: CC[C@@H]1CC[C@H](n2cc(CC#CCCC(=O)c3ccc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5c(CCC(=O)c6ccc(CN)cc6)c(O)ccc45)c3)c(=O)[nH]c2=O)O1
• InChI: InChI=1S/C46H41N3O10/c1-2-31-14-21-41(58-31)49-25-29(44(54)48-46(49)57)6-4-3-5-7-37(51)28-12-15-32(45(55)56)36(22-28)42-34-16-13-30(50)23-40(34)59-43-33(39(53)20-18-35(42)43)17-19-38(52)27-10-8-26(24-47)9-11-27/h8-13,15-16,18,20,22-23,25,31,41,53H,2,5-7,14,17,19,21,24,47H2,1H3,(H,55,56)(H,48,54,57)/t31-,41-/m1/s1
• InChIKey: MGPIBURIBPCWTK-WXWXLQMXSA-N
• XLogP: 6.39
• TPSA: 211.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.85
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(aminomethyl)phenyl]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[6-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-4-ynoyl]benzoic acid?

The IUPAC name of 2-[4-[3-[4-(aminomethyl)phenyl]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[6-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-4-ynoyl]benzoic acid (CID 158872048) is 2-[4-[3-[4-(aminomethyl)phenyl]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[6-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-4-ynoyl]benzoic acid.

What is the SMILES notation for 2-[4-[3-[4-(aminomethyl)phenyl]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[6-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-4-ynoyl]benzoic acid?

The canonical SMILES for 2-[4-[3-[4-(aminomethyl)phenyl]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[6-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-4-ynoyl]benzoic acid is CC[C@@H]1CC[C@H](n2cc(CC#CCCC(=O)c3ccc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5c(CCC(=O)c6ccc(CN)cc6)c(O)ccc45)c3)c(=O)[nH]c2=O)O1.

What is the InChIKey of 2-[4-[3-[4-(aminomethyl)phenyl]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[6-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-4-ynoyl]benzoic acid?

The InChIKey is MGPIBURIBPCWTK-WXWXLQMXSA-N. The full InChI is InChI=1S/C46H41N3O10/c1-2-31-14-21-41(58-31)49-25-29(44(54)48-46(49)57)6-4-3-5-7-37(51)28-12-15-32(45(55)56)36(22-28)42-34-16-13-30(50)23-40(34)59-43-33(39(53)20-18-35(42)43)17-19-38(52)27-10-8-26(24-47)9-11-27/h8-13,15-16,18,20,22-23,25,31,41,53H,2,5-7,14,17,19,21,24,47H2,1H3,(H,55,56)(H,48,54,57)/t31-,41-/m1/s1.

What are the key properties of 2-[4-[3-[4-(aminomethyl)phenyl]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[6-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-4-ynoyl]benzoic acid?

2-[4-[3-[4-(aminomethyl)phenyl]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[6-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-4-ynoyl]benzoic acid has a molecular weight of 795.85 g/mol, XLogP of 6.39, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-(aminomethyl)phenyl]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[6-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-4-ynoyl]benzoic acid is sourced from PubChem (CID 158872048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).