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

C29H31F3N6O6S2 — CID 45270404

IUPAC2-[(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
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3cc(CN)ccc32)cc1
InChIInChI=1S/C27H30N6O4S2.C2HF3O2/c28-13-20-8-11-23-24(12-20)38-16-22(32-39(36,37)17-19-4-2-1-3-5-19)27(35)33(23)15-25(34)31-14-18-6-9-21(10-7-18)26(29)30;3-2(4,5)1(6)7/h1-12,22,32H,13-17,28H2,(H3,29,30)(H,31,34);(H,6,7)/t22-;/m1./s1
InChIKeyOTZAVTUNTVGHRT-VZYDHVRKSA-N
MW680.73 g/mol
LogP2.31
Rot. Bonds10

About 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

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 (PubChem CID 45270404) has the molecular formula C29H31F3N6O6S2 and a molecular weight of 680.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID45270404
Molecular FormulaC29H31F3N6O6S2
Molecular Weight680.73 g/mol
Exact Mass680.17
IUPAC Name2-[(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
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3cc(CN)ccc32)cc1
InChIInChI=1S/C27H30N6O4S2.C2HF3O2/c28-13-20-8-11-23-24(12-20)38-16-22(32-39(36,37)17-19-4-2-1-3-5-19)27(35)33(23)15-25(34)31-14-18-6-9-21(10-7-18)26(29)30;3-2(4,5)1(6)7/h1-12,22,32H,13-17,28H2,(H3,29,30)(H,31,34);(H,6,7)/t22-;/m1./s1
InChIKeyOTZAVTUNTVGHRT-VZYDHVRKSA-N
XLogP2.31
TPSA208.77 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.73
LogP ≤ 52.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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)-8-(aminomethyl)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3cc(CN)ccc32)cc1.
What is the InChIKey of 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?
The InChIKey is OTZAVTUNTVGHRT-VZYDHVRKSA-N. The full InChI is InChI=1S/C27H30N6O4S2.C2HF3O2/c28-13-20-8-11-23-24(12-20)38-16-22(32-39(36,37)17-19-4-2-1-3-5-19)27(35)33(23)15-25(34)31-14-18-6-9-21(10-7-18)26(29)30;3-2(4,5)1(6)7/h1-12,22,32H,13-17,28H2,(H3,29,30)(H,31,34);(H,6,7)/t22-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 680.73 g/mol, XLogP of 2.31, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45270404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).