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

C21H23N5O3S — CID 45267824

IUPAC2-[(3S)-3-acetamido-4-oxo-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](NC(C)=O)CSc3ccccc32)cc1
InChIInChI=1S/C21H23N5O3S/c1-13(27)25-16-12-30-18-5-3-2-4-17(18)26(21(16)29)11-19(28)24-10-14-6-8-15(9-7-14)20(22)23/h2-9,16H,10-12H2,1H3,(H3,22,23)(H,24,28)(H,25,27)/t16-/m1/s1
InChIKeyQLKLGTIRZOUONU-MRXNPFEDSA-N
MW425.51 g/mol
LogP1.23
Rot. Bonds6

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

2-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 45267824) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID45267824
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name2-[(3S)-3-acetamido-4-oxo-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](NC(C)=O)CSc3ccccc32)cc1
InChIInChI=1S/C21H23N5O3S/c1-13(27)25-16-12-30-18-5-3-2-4-17(18)26(21(16)29)11-19(28)24-10-14-6-8-15(9-7-14)20(22)23/h2-9,16H,10-12H2,1H3,(H3,22,23)(H,24,28)(H,25,27)/t16-/m1/s1
InChIKeyQLKLGTIRZOUONU-MRXNPFEDSA-N
XLogP1.23
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.23
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 45267824) is 2-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(3S)-3-acetamido-4-oxo-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](NC(C)=O)CSc3ccccc32)cc1.
What is the InChIKey of 2-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is QLKLGTIRZOUONU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-13(27)25-16-12-30-18-5-3-2-4-17(18)26(21(16)29)11-19(28)24-10-14-6-8-15(9-7-14)20(22)23/h2-9,16H,10-12H2,1H3,(H3,22,23)(H,24,28)(H,25,27)/t16-/m1/s1.
What are the key properties of 2-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 425.51 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 45267824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).