N-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide

C38H42N6O5 — CID 50997032

IUPACN-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide
SMILESCN(C)c1cccc(NC(=O)N[C@H]2C[C@H]3COc4cccc(c4)C(=O)NCCC[C@H](NC(=O)Cc4ccc5ccccc5c4)C(=O)N3C2)c1
InChIInChI=1S/C38H42N6O5/c1-43(2)31-12-6-11-29(21-31)40-38(48)41-30-22-32-24-49-33-13-5-10-28(20-33)36(46)39-17-7-14-34(37(47)44(32)23-30)42-35(45)19-25-15-16-26-8-3-4-9-27(26)18-25/h3-6,8-13,15-16,18,20-21,30,32,34H,7,14,17,19,22-24H2,1-2H3,(H,39,46)(H,42,45)(H2,40,41,48)/t30-,32-,34-/m0/s1
InChIKeyFCCCLZKNMYHRDI-AUNWAZDDSA-N
MW662.79 g/mol
LogP4.33
Rot. Bonds6

About N-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide

N-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide (PubChem CID 50997032) has the molecular formula C38H42N6O5 and a molecular weight of 662.79 g/mol. Its IUPAC name is N-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide.

Molecular Properties

Compound NameN-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide
PubChem CID50997032
Molecular FormulaC38H42N6O5
Molecular Weight662.79 g/mol
Exact Mass662.32
IUPAC NameN-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide
SMILESCN(C)c1cccc(NC(=O)N[C@H]2C[C@H]3COc4cccc(c4)C(=O)NCCC[C@H](NC(=O)Cc4ccc5ccccc5c4)C(=O)N3C2)c1
InChIInChI=1S/C38H42N6O5/c1-43(2)31-12-6-11-29(21-31)40-38(48)41-30-22-32-24-49-33-13-5-10-28(20-33)36(46)39-17-7-14-34(37(47)44(32)23-30)42-35(45)19-25-15-16-26-8-3-4-9-27(26)18-25/h3-6,8-13,15-16,18,20-21,30,32,34H,7,14,17,19,22-24H2,1-2H3,(H,39,46)(H,42,45)(H2,40,41,48)/t30-,32-,34-/m0/s1
InChIKeyFCCCLZKNMYHRDI-AUNWAZDDSA-N
XLogP4.33
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.79
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4S,6S,10S)-14-methyl-10-[(2-naphthalen-1-ylacetyl)amino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-6-yl]-2-(4-phenylphenyl)acetamide
CID 50996683
N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide
CID 89114276
(4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide
CID 140753555
1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea
CID 126461446
N-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-naphthalen-2-ylacetamide
CID 119048382
N-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-naphthalen-2-ylacetamide
CID 124734504
(2S)-N-[3-(dimethylamino)phenyl]pyrrolidine-2-carboxamide
CID 113297589
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-naphthalen-2-ylacetamide
CID 119455156
4-[(2-naphthalen-2-ylacetyl)amino]-N-phenylpiperidine-1-carboxamide
CID 51324367
1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea
CID 56854334
(2,5-dioxopyrrolidin-1-yl) N-[3-(dimethylamino)phenyl]carbamate
CID 87207235
N-[3-[(2-methoxyacetyl)amino]phenyl]-2-naphthalen-2-ylacetamide
CID 46671357

Frequently Asked Questions

What is the IUPAC name of N-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide?
The IUPAC name of N-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide (CID 50997032) is N-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide.
What is the SMILES notation for N-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide?
The canonical SMILES for N-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide is CN(C)c1cccc(NC(=O)N[C@H]2C[C@H]3COc4cccc(c4)C(=O)NCCC[C@H](NC(=O)Cc4ccc5ccccc5c4)C(=O)N3C2)c1.
What is the InChIKey of N-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide?
The InChIKey is FCCCLZKNMYHRDI-AUNWAZDDSA-N. The full InChI is InChI=1S/C38H42N6O5/c1-43(2)31-12-6-11-29(21-31)40-38(48)41-30-22-32-24-49-33-13-5-10-28(20-33)36(46)39-17-7-14-34(37(47)44(32)23-30)42-35(45)19-25-15-16-26-8-3-4-9-27(26)18-25/h3-6,8-13,15-16,18,20-21,30,32,34H,7,14,17,19,22-24H2,1-2H3,(H,39,46)(H,42,45)(H2,40,41,48)/t30-,32-,34-/m0/s1.
What are the key properties of N-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide?
N-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide has a molecular weight of 662.79 g/mol, XLogP of 4.33, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide is sourced from PubChem (CID 50997032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).