N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide

C35H40N4O6 — CID 125415933

IUPACN-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5ccccc5)ccc4C(=O)N3)CC[C@@H]2O)cc1
InChIInChI=1S/C35H40N4O6/c1-22(40)37-26-10-7-23(8-11-26)20-39-21-27-18-30(39)35(43)36-19-33-31(41)14-12-28(45-33)15-16-44-32-17-25(24-5-3-2-4-6-24)9-13-29(32)34(42)38-27/h2-11,13,17,27-28,30-31,33,41H,12,14-16,18-21H2,1H3,(H,36,43)(H,37,40)(H,38,42)/t27-,28-,30-,31-,33+/m0/s1
InChIKeyONTIOQAVSCTNRT-UHZJNVBQSA-N
MW612.73 g/mol
LogP3.49
Rot. Bonds4

About N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide

N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide (PubChem CID 125415933) has the molecular formula C35H40N4O6 and a molecular weight of 612.73 g/mol. Its IUPAC name is N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide
PubChem CID125415933
Molecular FormulaC35H40N4O6
Molecular Weight612.73 g/mol
Exact Mass612.29
IUPAC NameN-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5ccccc5)ccc4C(=O)N3)CC[C@@H]2O)cc1
InChIInChI=1S/C35H40N4O6/c1-22(40)37-26-10-7-23(8-11-26)20-39-21-27-18-30(39)35(43)36-19-33-31(41)14-12-28(45-33)15-16-44-32-17-25(24-5-3-2-4-6-24)9-13-29(32)34(42)38-27/h2-11,13,17,27-28,30-31,33,41H,12,14-16,18-21H2,1H3,(H,36,43)(H,37,40)(H,38,42)/t27-,28-,30-,31-,33+/m0/s1
InChIKeyONTIOQAVSCTNRT-UHZJNVBQSA-N
XLogP3.49
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.73
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide with MolForge

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Related Compounds

(1R,5S,8S,20S,23S)-23-hydroxy-6-(1H-imidazol-5-ylmethyl)-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125415882
(1R,5S,8S,20S,23S)-6-cyclobutyl-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125416034
4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide
CID 172883709
(1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125415860
(1R,5S,8S,20S,23S)-23-hydroxy-6-[(1-methylimidazol-4-yl)methyl]-14-(4-methylsulfonylphenyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 172883646
N-[4-[[(1R,5S,21S,24S)-24-hydroxy-15-(1-methylpyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-trien-7-yl]methyl]phenyl]acetamide
CID 122165116
(1R,5S,8S,20S,23S)-14-(2,4-difluorophenyl)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 172883580
(1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
CID 122165383
(1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
CID 122165391
(1R,5S,8S,20S,23S)-N-ethyl-23-hydroxy-4,10-dioxo-14-propan-2-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-6-carboxamide
CID 172883711
(1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione
CID 125415840
tert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate
CID 122165462

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide (CID 125415933) is N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5ccccc5)ccc4C(=O)N3)CC[C@@H]2O)cc1.
What is the InChIKey of N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide?
The InChIKey is ONTIOQAVSCTNRT-UHZJNVBQSA-N. The full InChI is InChI=1S/C35H40N4O6/c1-22(40)37-26-10-7-23(8-11-26)20-39-21-27-18-30(39)35(43)36-19-33-31(41)14-12-28(45-33)15-16-44-32-17-25(24-5-3-2-4-6-24)9-13-29(32)34(42)38-27/h2-11,13,17,27-28,30-31,33,41H,12,14-16,18-21H2,1H3,(H,36,43)(H,37,40)(H,38,42)/t27-,28-,30-,31-,33+/m0/s1.
What are the key properties of N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide?
N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide has a molecular weight of 612.73 g/mol, XLogP of 3.49, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 125415933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).