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

C23H31N5O7 — CID 170376552

IUPACN-[(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
SMILESCC(=O)N[C@@H](CCCCNC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C23H31N5O7/c1-13(20(24)31)26-22(33)17(12-29)28-21(32)16(27-14(2)30)8-5-6-10-25-23(34)19-11-15-7-3-4-9-18(15)35-19/h3-4,7,9,11,13,16-17,29H,5-6,8,10,12H2,1-2H3,(H2,24,31)(H,25,34)(H,26,33)(H,27,30)(H,28,32)/t13-,16-,17-/m0/s1
InChIKeySBWBJSVPYLMPAU-JQFCIGGWSA-N
MW489.53 g/mol
LogP-0.70
Rot. Bonds13

About 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

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 (PubChem CID 170376552) has the molecular formula C23H31N5O7 and a molecular weight of 489.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID170376552
Molecular FormulaC23H31N5O7
Molecular Weight489.53 g/mol
Exact Mass489.22
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H](CCCCNC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C23H31N5O7/c1-13(20(24)31)26-22(33)17(12-29)28-21(32)16(27-14(2)30)8-5-6-10-25-23(34)19-11-15-7-3-4-9-18(15)35-19/h3-4,7,9,11,13,16-17,29H,5-6,8,10,12H2,1-2H3,(H2,24,31)(H,25,34)(H,26,33)(H,27,30)(H,28,32)/t13-,16-,17-/m0/s1
InChIKeySBWBJSVPYLMPAU-JQFCIGGWSA-N
XLogP-0.70
TPSA192.86 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 5-0.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

N-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide
CID 170376685
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-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide
CID 141117128
(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
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
methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate
CID 43405796
methyl 2-(1-benzofuran-2-carbonylamino)propanoate
CID 19167935
(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11040471
N-(2-chloropropyl)-1-benzofuran-2-carboxamide
CID 114296217
[(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
N-[(3S)-5-hydroxy-3-phenylpentyl]-1-benzofuran-2-carboxamide
CID 99872827
N-(2-aminopropyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 69484360

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H](CCCCNC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O.
What is the InChIKey of 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?
The InChIKey is SBWBJSVPYLMPAU-JQFCIGGWSA-N. The full InChI is InChI=1S/C23H31N5O7/c1-13(20(24)31)26-22(33)17(12-29)28-21(32)16(27-14(2)30)8-5-6-10-25-23(34)19-11-15-7-3-4-9-18(15)35-19/h3-4,7,9,11,13,16-17,29H,5-6,8,10,12H2,1-2H3,(H2,24,31)(H,25,34)(H,26,33)(H,27,30)(H,28,32)/t13-,16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 489.53 g/mol, XLogP of -0.70, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170376552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).