N-[(2S)-1-(5-benzoyl-2-methyl-3-oxo-1,5-diazocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide

C31H40N4O5 — CID 71025862

IUPACN-[(2S)-1-(5-benzoyl-2-methyl-3-oxo-1,5-diazocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(N2CCOCC2)cc1)C(=O)N1CCCN(C(=O)c2ccccc2)CC(=O)C1C
InChIInChI=1S/C31H40N4O5/c1-22(2)20-27(32-29(37)24-10-12-26(13-11-24)33-16-18-40-19-17-33)31(39)35-15-7-14-34(21-28(36)23(35)3)30(38)25-8-5-4-6-9-25/h4-6,8-13,22-23,27H,7,14-21H2,1-3H3,(H,32,37)/t23?,27-/m0/s1
InChIKeyNDZOFJKBQBFCLJ-JVHFYALYSA-N
MW548.68 g/mol
LogP3.00
Rot. Bonds7

About N-[(2S)-1-(5-benzoyl-2-methyl-3-oxo-1,5-diazocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide

N-[(2S)-1-(5-benzoyl-2-methyl-3-oxo-1,5-diazocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide (PubChem CID 71025862) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is N-[(2S)-1-(5-benzoyl-2-methyl-3-oxo-1,5-diazocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(5-benzoyl-2-methyl-3-oxo-1,5-diazocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
PubChem CID71025862
Molecular FormulaC31H40N4O5
Molecular Weight548.68 g/mol
Exact Mass548.30
IUPAC NameN-[(2S)-1-(5-benzoyl-2-methyl-3-oxo-1,5-diazocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(N2CCOCC2)cc1)C(=O)N1CCCN(C(=O)c2ccccc2)CC(=O)C1C
InChIInChI=1S/C31H40N4O5/c1-22(2)20-27(32-29(37)24-10-12-26(13-11-24)33-16-18-40-19-17-33)31(39)35-15-7-14-34(21-28(36)23(35)3)30(38)25-8-5-4-6-9-25/h4-6,8-13,22-23,27H,7,14-21H2,1-3H3,(H,32,37)/t23?,27-/m0/s1
InChIKeyNDZOFJKBQBFCLJ-JVHFYALYSA-N
XLogP3.00
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-4-methyl-1-[2-methyl-5-(3-methylsulfonylbenzoyl)-3-oxo-1,5-diazocan-1-yl]-1-oxopentan-2-yl]-4-nitrobenzamide
CID 142851016
N-[4-methyl-1-[4-(morpholine-4-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
CID 68890091
phenyl 1-[4-methyl-2-[(4-morpholin-4-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 68893172
N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide
CID 69018783
N-[1-[4-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
CID 68889491
N-[4-methyl-1-oxo-1-[6-oxo-4-(3-oxooxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide
CID 68961213
N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
CID 91442080
N-[1-[4-(2-amino-2-cyclohexylacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
CID 68889642
N-[4-methyl-1-oxo-1-[6-oxo-4-(thiophene-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide
CID 68889589
N-[1-[4-(2-hydroxy-3-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
CID 68889983
N-[1-[4-(2-amino-3-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
CID 68888994
N-[1-[4-[2-[acetyl(methyl)amino]acetyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
CID 68889168

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(5-benzoyl-2-methyl-3-oxo-1,5-diazocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide?
The IUPAC name of N-[(2S)-1-(5-benzoyl-2-methyl-3-oxo-1,5-diazocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide (CID 71025862) is N-[(2S)-1-(5-benzoyl-2-methyl-3-oxo-1,5-diazocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[(2S)-1-(5-benzoyl-2-methyl-3-oxo-1,5-diazocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide?
The canonical SMILES for N-[(2S)-1-(5-benzoyl-2-methyl-3-oxo-1,5-diazocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide is CC(C)C[C@H](NC(=O)c1ccc(N2CCOCC2)cc1)C(=O)N1CCCN(C(=O)c2ccccc2)CC(=O)C1C.
What is the InChIKey of N-[(2S)-1-(5-benzoyl-2-methyl-3-oxo-1,5-diazocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide?
The InChIKey is NDZOFJKBQBFCLJ-JVHFYALYSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-22(2)20-27(32-29(37)24-10-12-26(13-11-24)33-16-18-40-19-17-33)31(39)35-15-7-14-34(21-28(36)23(35)3)30(38)25-8-5-4-6-9-25/h4-6,8-13,22-23,27H,7,14-21H2,1-3H3,(H,32,37)/t23?,27-/m0/s1.
What are the key properties of N-[(2S)-1-(5-benzoyl-2-methyl-3-oxo-1,5-diazocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide?
N-[(2S)-1-(5-benzoyl-2-methyl-3-oxo-1,5-diazocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide has a molecular weight of 548.68 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(5-benzoyl-2-methyl-3-oxo-1,5-diazocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 71025862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).