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

C44H44N4O5 — CID 50996683

IUPACN-[(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
SMILESCN1CCC[C@H](NC(=O)Cc2cccc3ccccc23)C(=O)N2C[C@@H](NC(=O)Cc3ccc(-c4ccccc4)cc3)C[C@H]2COc2cccc(c2)C1=O
InChIInChI=1S/C44H44N4O5/c1-47-23-9-18-40(46-42(50)26-34-14-7-13-33-12-5-6-17-39(33)34)44(52)48-28-36(27-37(48)29-53-38-16-8-15-35(25-38)43(47)51)45-41(49)24-30-19-21-32(22-20-30)31-10-3-2-4-11-31/h2-8,10-17,19-22,25,36-37,40H,9,18,23-24,26-29H2,1H3,(H,45,49)(H,46,50)/t36-,37-,40-/m0/s1
InChIKeyIEYZERXYHNBCOH-HKGQQODZSA-N
MW708.86 g/mol
LogP5.81
Rot. Bonds7

About 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

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 (PubChem CID 50996683) has the molecular formula C44H44N4O5 and a molecular weight of 708.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID50996683
Molecular FormulaC44H44N4O5
Molecular Weight708.86 g/mol
Exact Mass708.33
IUPAC NameN-[(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
SMILESCN1CCC[C@H](NC(=O)Cc2cccc3ccccc23)C(=O)N2C[C@@H](NC(=O)Cc3ccc(-c4ccccc4)cc3)C[C@H]2COc2cccc(c2)C1=O
InChIInChI=1S/C44H44N4O5/c1-47-23-9-18-40(46-42(50)26-34-14-7-13-33-12-5-6-17-39(33)34)44(52)48-28-36(27-37(48)29-53-38-16-8-15-35(25-38)43(47)51)45-41(49)24-30-19-21-32(22-20-30)31-10-3-2-4-11-31/h2-8,10-17,19-22,25,36-37,40H,9,18,23-24,26-29H2,1H3,(H,45,49)(H,46,50)/t36-,37-,40-/m0/s1
InChIKeyIEYZERXYHNBCOH-HKGQQODZSA-N
XLogP5.81
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
N-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide
CID 140666816
benzyl N-[(4S,6S,10S)-6-[[2,6-dimethoxy-4-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]carbamate
CID 70934926
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
N-[(12R,16R,18R)-8,13-dioxo-12-[(2-pyrrolidin-1-ylacetyl)amino]-20-oxa-9-azatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaen-16-yl]-2-naphthalen-1-ylacetamide
CID 176723323
2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate
CID 140753565
N-(1-methylpiperidin-4-yl)-2-(4-phenylphenyl)acetamide
CID 31098228
N-cyclopropyl-2-naphthalen-1-ylacetamide
CID 976036
(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
N-(3-methylcyclopentyl)-2-naphthalen-1-ylacetamide
CID 114549688
N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-phenylphenyl)acetamide
CID 155494870
N-cyclohexyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetamide
CID 9046933

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC[C@H](NC(=O)Cc2cccc3ccccc23)C(=O)N2C[C@@H](NC(=O)Cc3ccc(-c4ccccc4)cc3)C[C@H]2COc2cccc(c2)C1=O.
What is the InChIKey of 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?
The InChIKey is IEYZERXYHNBCOH-HKGQQODZSA-N. The full InChI is InChI=1S/C44H44N4O5/c1-47-23-9-18-40(46-42(50)26-34-14-7-13-33-12-5-6-17-39(33)34)44(52)48-28-36(27-37(48)29-53-38-16-8-15-35(25-38)43(47)51)45-41(49)24-30-19-21-32(22-20-30)31-10-3-2-4-11-31/h2-8,10-17,19-22,25,36-37,40H,9,18,23-24,26-29H2,1H3,(H,45,49)(H,46,50)/t36-,37-,40-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 708.86 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50996683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).