2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

C32H31N5O4S2 — CID 45266924

IUPAC2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(-c4ccccc4)cc32)cc1
InChIInChI=1S/C32H31N5O4S2/c33-31(34)25-13-11-22(12-14-25)18-35-30(38)19-37-28-17-26(24-9-5-2-6-10-24)15-16-29(28)42-20-27(32(37)39)36-43(40,41)21-23-7-3-1-4-8-23/h1-17,27,36H,18-21H2,(H3,33,34)(H,35,38)/t27-/m1/s1
InChIKeyDLVPSTQDDIDTRE-HHHXNRCGSA-N
MW613.77 g/mol
LogP3.88
Rot. Bonds10

About 2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 45266924) has the molecular formula C32H31N5O4S2 and a molecular weight of 613.77 g/mol. Its IUPAC name is 2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID45266924
Molecular FormulaC32H31N5O4S2
Molecular Weight613.77 g/mol
Exact Mass613.18
IUPAC Name2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(-c4ccccc4)cc32)cc1
InChIInChI=1S/C32H31N5O4S2/c33-31(34)25-13-11-22(12-14-25)18-35-30(38)19-37-28-17-26(24-9-5-2-6-10-24)15-16-29(28)42-20-27(32(37)39)36-43(40,41)21-23-7-3-1-4-8-23/h1-17,27,36H,18-21H2,(H3,33,34)(H,35,38)/t27-/m1/s1
InChIKeyDLVPSTQDDIDTRE-HHHXNRCGSA-N
XLogP3.88
TPSA145.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.77
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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
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
2-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 45267824
2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide
CID 57115613
2-[[(3R)-5-[3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]acetic acid
CID 45266989
N-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 20653120
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 22985412
1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 21131935
N'-(4-carbamimidoylphenyl)-N-[(3-phenylphenyl)methyl]propanediamide
CID 59110661
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3S)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanamide;2,2,2-trifluoroacetic acid
CID 45270399

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 45266924) is 2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(-c4ccccc4)cc32)cc1.
What is the InChIKey of 2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is DLVPSTQDDIDTRE-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H31N5O4S2/c33-31(34)25-13-11-22(12-14-25)18-35-30(38)19-37-28-17-26(24-9-5-2-6-10-24)15-16-29(28)42-20-27(32(37)39)36-43(40,41)21-23-7-3-1-4-8-23/h1-17,27,36H,18-21H2,(H3,33,34)(H,35,38)/t27-/m1/s1.
What are the key properties of 2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 613.77 g/mol, XLogP of 3.88, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 45266924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).