N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide

C32H40N4O5 — CID 164695311

IUPACN-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide
SMILESO=C1CN(C(=O)CNC(=O)c2ccccc2)CCCCOc2cccc(c2)[C@H]2CN(C(=O)CC3CCCC3)C[C@@H]2N1
InChIInChI=1S/C32H40N4O5/c37-29-22-35(31(39)19-33-32(40)24-11-2-1-3-12-24)15-6-7-16-41-26-14-8-13-25(18-26)27-20-36(21-28(27)34-29)30(38)17-23-9-4-5-10-23/h1-3,8,11-14,18,23,27-28H,4-7,9-10,15-17,19-22H2,(H,33,40)(H,34,37)/t27-,28+/m1/s1
InChIKeyDXEJOCJGHVPWJV-IZLXSDGUSA-N
MW560.70 g/mol
LogP3.11
Rot. Bonds5

About N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide

N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide (PubChem CID 164695311) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide
PubChem CID164695311
Molecular FormulaC32H40N4O5
Molecular Weight560.70 g/mol
Exact Mass560.30
IUPAC NameN-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide
SMILESO=C1CN(C(=O)CNC(=O)c2ccccc2)CCCCOc2cccc(c2)[C@H]2CN(C(=O)CC3CCCC3)C[C@@H]2N1
InChIInChI=1S/C32H40N4O5/c37-29-22-35(31(39)19-33-32(40)24-11-2-1-3-12-24)15-6-7-16-41-26-14-8-13-25(18-26)27-20-36(21-28(27)34-29)30(38)17-23-9-4-5-10-23/h1-3,8,11-14,18,23,27-28H,4-7,9-10,15-17,19-22H2,(H,33,40)(H,34,37)/t27-,28+/m1/s1
InChIKeyDXEJOCJGHVPWJV-IZLXSDGUSA-N
XLogP3.11
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide with MolForge

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Related Compounds

(2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 164695176
(2S,6R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 156583573
(2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 157016478
(2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 157018210
(2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid
CID 163341881
N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxoethyl]benzamide
CID 166176480
N-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]benzamide;hydrochloride
CID 119465004
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]benzamide;hydrochloride
CID 119380136
N-[2-oxo-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 110807089
N-[[1-(2-cyclohexylacetyl)piperidin-3-yl]methyl]-4-fluorobenzamide
CID 45208544
N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 110801022
3-fluoro-N-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]benzamide
CID 62895950

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide (CID 164695311) is N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide is O=C1CN(C(=O)CNC(=O)c2ccccc2)CCCCOc2cccc(c2)[C@H]2CN(C(=O)CC3CCCC3)C[C@@H]2N1.
What is the InChIKey of N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide?
The InChIKey is DXEJOCJGHVPWJV-IZLXSDGUSA-N. The full InChI is InChI=1S/C32H40N4O5/c37-29-22-35(31(39)19-33-32(40)24-11-2-1-3-12-24)15-6-7-16-41-26-14-8-13-25(18-26)27-20-36(21-28(27)34-29)30(38)17-23-9-4-5-10-23/h1-3,8,11-14,18,23,27-28H,4-7,9-10,15-17,19-22H2,(H,33,40)(H,34,37)/t27-,28+/m1/s1.
What are the key properties of N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide?
N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide has a molecular weight of 560.70 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 164695311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).