N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide

C34H46N4O6 — CID 122165261

IUPACN-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide
SMILESCOc1cccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)CC(C)(C)C)[C@@H](CNC(=O)[C@@H]3C2)O4)c1
InChIInChI=1S/C34H46N4O6/c1-34(2,3)19-31(39)36-27-13-12-24-14-17-43-29-11-6-5-10-26(29)33(41)38-16-15-37(21-23-8-7-9-25(18-23)42-4)22-28(38)32(40)35-20-30(27)44-24/h5-11,18,24,27-28,30H,12-17,19-22H2,1-4H3,(H,35,40)(H,36,39)/t24-,27+,28-,30+/m0/s1
InChIKeyORFLRFWTEOALDZ-BJBOMGFNSA-N
MW606.76 g/mol
LogP3.39
Rot. Bonds5

About N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide

N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide (PubChem CID 122165261) has the molecular formula C34H46N4O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide
PubChem CID122165261
Molecular FormulaC34H46N4O6
Molecular Weight606.76 g/mol
Exact Mass606.34
IUPAC NameN-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide
SMILESCOc1cccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)CC(C)(C)C)[C@@H](CNC(=O)[C@@H]3C2)O4)c1
InChIInChI=1S/C34H46N4O6/c1-34(2,3)19-31(39)36-27-13-12-24-14-17-43-29-11-6-5-10-26(29)33(41)38-16-15-37(21-23-8-7-9-25(18-23)42-4)22-28(38)32(40)35-20-30(27)44-24/h5-11,18,24,27-28,30H,12-17,19-22H2,1-4H3,(H,35,40)(H,36,39)/t24-,27+,28-,30+/m0/s1
InChIKeyORFLRFWTEOALDZ-BJBOMGFNSA-N
XLogP3.39
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.76
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide
CID 122165415
N-[(1R,5S,21S,24R)-7-benzyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide
CID 122165259
N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide
CID 122165291
N-[(1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide
CID 122165254
N-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide
CID 122165241
N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide
CID 125415997
2-methoxy-N-[(1R,5S,21S,24R)-7-methyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide
CID 122165223
(1R,5S,21S,24S)-24-hydroxy-7-[(3-methoxyphenyl)methyl]-15-(1-methylpyrazol-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
CID 122165108
(1R,5S,21S,24S)-24-hydroxy-7-[(4-methylsulfonylphenyl)methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165081
N-[(1R,5S,21S,24R)-7-cyclobutyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide
CID 122165397
(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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide (CID 122165261) is N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide is COc1cccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)CC(C)(C)C)[C@@H](CNC(=O)[C@@H]3C2)O4)c1.
What is the InChIKey of N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide?
The InChIKey is ORFLRFWTEOALDZ-BJBOMGFNSA-N. The full InChI is InChI=1S/C34H46N4O6/c1-34(2,3)19-31(39)36-27-13-12-24-14-17-43-29-11-6-5-10-26(29)33(41)38-16-15-37(21-23-8-7-9-25(18-23)42-4)22-28(38)32(40)35-20-30(27)44-24/h5-11,18,24,27-28,30H,12-17,19-22H2,1-4H3,(H,35,40)(H,36,39)/t24-,27+,28-,30+/m0/s1.
What are the key properties of N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide?
N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide has a molecular weight of 606.76 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 122165261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).