N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide

C22H29N3O6 — CID 59426708

IUPACN-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide
SMILESCC(=O)C[C@@H](C=O)NC(=O)CN1CCCCC(NC(=O)CCc2ccc(O)cc2)C1=O
InChIInChI=1S/C22H29N3O6/c1-15(27)12-17(14-26)23-21(30)13-25-11-3-2-4-19(22(25)31)24-20(29)10-7-16-5-8-18(28)9-6-16/h5-6,8-9,14,17,19,28H,2-4,7,10-13H2,1H3,(H,23,30)(H,24,29)/t17-,19?/m0/s1
InChIKeyUYRFCTZWISVQLN-KKFHFHRHSA-N
MW431.49 g/mol
LogP0.48
Rot. Bonds10

About N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide

N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 59426708) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide
PubChem CID59426708
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC NameN-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide
SMILESCC(=O)C[C@@H](C=O)NC(=O)CN1CCCCC(NC(=O)CCc2ccc(O)cc2)C1=O
InChIInChI=1S/C22H29N3O6/c1-15(27)12-17(14-26)23-21(30)13-25-11-3-2-4-19(22(25)31)24-20(29)10-7-16-5-8-18(28)9-6-16/h5-6,8-9,14,17,19,28H,2-4,7,10-13H2,1H3,(H,23,30)(H,24,29)/t17-,19?/m0/s1
InChIKeyUYRFCTZWISVQLN-KKFHFHRHSA-N
XLogP0.48
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide 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

(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide
CID 58982551
(3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide
CID 54039467
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane
CID 142114377
N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
CID 59976283
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide
CID 22945990
2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid
CID 149368310
(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 54333035
2-[(3R)-3-[(4-methylphenyl)methoxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 142159179
2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-(1,4-dioxopentan-2-yl)acetamide
CID 59121043
2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid
CID 154867068
N,N'-bis[1-[(4-aminophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide
CID 11226606
6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid
CID 59052524

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide (CID 59426708) is N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide is CC(=O)C[C@@H](C=O)NC(=O)CN1CCCCC(NC(=O)CCc2ccc(O)cc2)C1=O.
What is the InChIKey of N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is UYRFCTZWISVQLN-KKFHFHRHSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-15(27)12-17(14-26)23-21(30)13-25-11-3-2-4-19(22(25)31)24-20(29)10-7-16-5-8-18(28)9-6-16/h5-6,8-9,14,17,19,28H,2-4,7,10-13H2,1H3,(H,23,30)(H,24,29)/t17-,19?/m0/s1.
What are the key properties of N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide?
N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 431.49 g/mol, XLogP of 0.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 59426708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).