N-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide

C20H26N4O6 — CID 170376685

IUPACN-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide
SMILESCC(=O)N[C@@H](CCCCNC(=O)c1cc2ccccc2o1)C(=O)NC(CO)C(N)=O
InChIInChI=1S/C20H26N4O6/c1-12(26)23-14(19(28)24-15(11-25)18(21)27)7-4-5-9-22-20(29)17-10-13-6-2-3-8-16(13)30-17/h2-3,6,8,10,14-15,25H,4-5,7,9,11H2,1H3,(H2,21,27)(H,22,29)(H,23,26)(H,24,28)/t14-,15?/m0/s1
InChIKeyARRCZCIJVHLLLA-MLCCFXAWSA-N
MW418.45 g/mol
LogP-0.20
Rot. Bonds11

About N-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide

N-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide (PubChem CID 170376685) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide
PubChem CID170376685
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC NameN-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide
SMILESCC(=O)N[C@@H](CCCCNC(=O)c1cc2ccccc2o1)C(=O)NC(CO)C(N)=O
InChIInChI=1S/C20H26N4O6/c1-12(26)23-14(19(28)24-15(11-25)18(21)27)7-4-5-9-22-20(29)17-10-13-6-2-3-8-16(13)30-17/h2-3,6,8,10,14-15,25H,4-5,7,9,11H2,1H3,(H2,21,27)(H,22,29)(H,23,26)(H,24,28)/t14-,15?/m0/s1
InChIKeyARRCZCIJVHLLLA-MLCCFXAWSA-N
XLogP-0.20
TPSA163.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(5S)-5-acetamido-6-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-1-benzofuran-2-carboxamide
CID 170376552
N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide
CID 141117128
N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2R)-6-(1-benzofuran-2-carbonylamino)-2-(2-oxopropyl)hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 170516628
N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide
CID 58782850
(2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide
CID 122186874
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 14999608
methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate
CID 43405796
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide
CID 164614909
N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide
CID 102205079
[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium
CID 90655590
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
N-[(3S)-5-hydroxy-3-phenylpentyl]-1-benzofuran-2-carboxamide
CID 99872827

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide (CID 170376685) is N-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide is CC(=O)N[C@@H](CCCCNC(=O)c1cc2ccccc2o1)C(=O)NC(CO)C(N)=O.
What is the InChIKey of N-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide?
The InChIKey is ARRCZCIJVHLLLA-MLCCFXAWSA-N. The full InChI is InChI=1S/C20H26N4O6/c1-12(26)23-14(19(28)24-15(11-25)18(21)27)7-4-5-9-22-20(29)17-10-13-6-2-3-8-16(13)30-17/h2-3,6,8,10,14-15,25H,4-5,7,9,11H2,1H3,(H2,21,27)(H,22,29)(H,23,26)(H,24,28)/t14-,15?/m0/s1.
What are the key properties of N-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide?
N-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide has a molecular weight of 418.45 g/mol, XLogP of -0.20, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 170376685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).