2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide

C27H29N5O4S — CID 57115613

IUPAC2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)CN2C(=O)C(NS(=O)(=O)Cc3ccccc3)CCc3ccccc32)c1
InChIInChI=1S/C27H29N5O4S/c28-26(29)22-11-6-9-20(15-22)16-30-25(33)17-32-24-12-5-4-10-21(24)13-14-23(27(32)34)31-37(35,36)18-19-7-2-1-3-8-19/h1-12,15,23,31H,13-14,16-18H2,(H3,28,29)(H,30,33)
InChIKeyQBMMLLPTMODMHC-UHFFFAOYSA-N
MW519.63 g/mol
LogP2.05
Rot. Bonds9

About 2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide

2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide (PubChem CID 57115613) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is 2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide
PubChem CID57115613
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Name2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)CN2C(=O)C(NS(=O)(=O)Cc3ccccc3)CCc3ccccc32)c1
InChIInChI=1S/C27H29N5O4S/c28-26(29)22-11-6-9-20(15-22)16-30-25(33)17-32-24-12-5-4-10-21(24)13-14-23(27(32)34)31-37(35,36)18-19-7-2-1-3-8-19/h1-12,15,23,31H,13-14,16-18H2,(H3,28,29)(H,30,33)
InChIKeyQBMMLLPTMODMHC-UHFFFAOYSA-N
XLogP2.05
TPSA145.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 45266924
3-[(3S)-3-(benzylsulfonylamino)-5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]propanoic acid
CID 45267836
N-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 20653120
2-[(3S)-8-(aminomethyl)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 45270404
3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 15871024
2-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 45267824
2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 12073962
2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 139631503
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide
CID 79152751
N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 22985412
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide (CID 57115613) is 2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1cccc(CNC(=O)CN2C(=O)C(NS(=O)(=O)Cc3ccccc3)CCc3ccccc32)c1.
What is the InChIKey of 2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is QBMMLLPTMODMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c28-26(29)22-11-6-9-20(15-22)16-30-25(33)17-32-24-12-5-4-10-21(24)13-14-23(27(32)34)31-37(35,36)18-19-7-2-1-3-8-19/h1-12,15,23,31H,13-14,16-18H2,(H3,28,29)(H,30,33).
What are the key properties of 2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide?
2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 519.63 g/mol, XLogP of 2.05, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 57115613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).