2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-[[4-[4-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynylcarbamoyl]phenyl]methylcarbamoyl]benzoic acid

C44H39N5O10 — CID 89276026

IUPAC2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-[[4-[4-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynylcarbamoyl]phenyl]methylcarbamoyl]benzoic acid
SMILESCC[C@@H]1CC[C@H](n2cc(CC#CCNC(=O)c3ccc(CNC(=O)c4ccc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6c(CN)c(O)ccc56)c4)cc3)c(=O)[nH]c2=O)O1
InChIInChI=1S/C44H39N5O10/c1-2-29-12-17-37(58-29)49-23-27(42(54)48-44(49)57)5-3-4-18-46-40(52)25-8-6-24(7-9-25)22-47-41(53)26-10-13-30(43(55)56)33(19-26)38-31-14-11-28(50)20-36(31)59-39-32(38)15-16-35(51)34(39)21-45/h6-11,13-16,19-20,23,29,37,51H,2,5,12,17-18,21-22,45H2,1H3,(H,46,52)(H,47,53)(H,55,56)(H,48,54,57)/t29-,37-/m1/s1
InChIKeyRIFXMPSCEGXLFF-DBLACVQGSA-N
MW797.82 g/mol
LogP4.27
Rot. Bonds11

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

2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-[[4-[4-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynylcarbamoyl]phenyl]methylcarbamoyl]benzoic acid (PubChem CID 89276026) has the molecular formula C44H39N5O10 and a molecular weight of 797.82 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-[[4-[4-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynylcarbamoyl]phenyl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-[[4-[4-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynylcarbamoyl]phenyl]methylcarbamoyl]benzoic acid
PubChem CID89276026
Molecular FormulaC44H39N5O10
Molecular Weight797.82 g/mol
Exact Mass797.27
IUPAC Name2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-[[4-[4-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynylcarbamoyl]phenyl]methylcarbamoyl]benzoic acid
SMILESCC[C@@H]1CC[C@H](n2cc(CC#CCNC(=O)c3ccc(CNC(=O)c4ccc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6c(CN)c(O)ccc56)c4)cc3)c(=O)[nH]c2=O)O1
InChIInChI=1S/C44H39N5O10/c1-2-29-12-17-37(58-29)49-23-27(42(54)48-44(49)57)5-3-4-18-46-40(52)25-8-6-24(7-9-25)22-47-41(53)26-10-13-30(43(55)56)33(19-26)38-31-14-11-28(50)20-36(31)59-39-32(38)15-16-35(51)34(39)21-45/h6-11,13-16,19-20,23,29,37,51H,2,5,12,17-18,21-22,45H2,1H3,(H,46,52)(H,47,53)(H,55,56)(H,48,54,57)/t29-,37-/m1/s1
InChIKeyRIFXMPSCEGXLFF-DBLACVQGSA-N
XLogP4.27
TPSA236.05 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.82
LogP ≤ 54.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-[[4-[4-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynylcarbamoyl]phenyl]methylcarbamoyl]benzoic acid?
The IUPAC name of 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-[[4-[4-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynylcarbamoyl]phenyl]methylcarbamoyl]benzoic acid (CID 89276026) is 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-[[4-[4-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynylcarbamoyl]phenyl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-[[4-[4-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynylcarbamoyl]phenyl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-[[4-[4-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynylcarbamoyl]phenyl]methylcarbamoyl]benzoic acid is CC[C@@H]1CC[C@H](n2cc(CC#CCNC(=O)c3ccc(CNC(=O)c4ccc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6c(CN)c(O)ccc56)c4)cc3)c(=O)[nH]c2=O)O1.
What is the InChIKey of 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-[[4-[4-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynylcarbamoyl]phenyl]methylcarbamoyl]benzoic acid?
The InChIKey is RIFXMPSCEGXLFF-DBLACVQGSA-N. The full InChI is InChI=1S/C44H39N5O10/c1-2-29-12-17-37(58-29)49-23-27(42(54)48-44(49)57)5-3-4-18-46-40(52)25-8-6-24(7-9-25)22-47-41(53)26-10-13-30(43(55)56)33(19-26)38-31-14-11-28(50)20-36(31)59-39-32(38)15-16-35(51)34(39)21-45/h6-11,13-16,19-20,23,29,37,51H,2,5,12,17-18,21-22,45H2,1H3,(H,46,52)(H,47,53)(H,55,56)(H,48,54,57)/t29-,37-/m1/s1.
What are the key properties of 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-[[4-[4-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynylcarbamoyl]phenyl]methylcarbamoyl]benzoic acid?
2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-[[4-[4-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynylcarbamoyl]phenyl]methylcarbamoyl]benzoic acid has a molecular weight of 797.82 g/mol, XLogP of 4.27, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-[[4-[4-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynylcarbamoyl]phenyl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 89276026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).