2-[[(3R)-5-[3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]acetic acid

C22H25N5O4S — CID 45266989

IUPAC2-[[(3R)-5-[3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CCN2C(=O)[C@@H](NCC(=O)O)CSc3ccccc32)cc1
InChIInChI=1S/C22H25N5O4S/c23-21(24)15-7-5-14(6-8-15)11-26-19(28)9-10-27-17-3-1-2-4-18(17)32-13-16(22(27)31)25-12-20(29)30/h1-8,16,25H,9-13H2,(H3,23,24)(H,26,28)(H,29,30)/t16-/m0/s1
InChIKeySIWZMTQGCVYGLS-INIZCTEOSA-N
MW455.54 g/mol
LogP1.16
Rot. Bonds9

About 2-[[(3R)-5-[3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]acetic acid

2-[[(3R)-5-[3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]acetic acid (PubChem CID 45266989) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[[(3R)-5-[3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3R)-5-[3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]acetic acid
PubChem CID45266989
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name2-[[(3R)-5-[3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CCN2C(=O)[C@@H](NCC(=O)O)CSc3ccccc32)cc1
InChIInChI=1S/C22H25N5O4S/c23-21(24)15-7-5-14(6-8-15)11-26-19(28)9-10-27-17-3-1-2-4-18(17)32-13-16(22(27)31)25-12-20(29)30/h1-8,16,25H,9-13H2,(H3,23,24)(H,26,28)(H,29,30)/t16-/m0/s1
InChIKeySIWZMTQGCVYGLS-INIZCTEOSA-N
XLogP1.16
TPSA148.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 51.16
H-Bond Donors ≤ 55
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

2-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 45267824
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)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 45266924
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
N-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 20653120
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
2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
CID 149069071
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide
CID 10907410
(4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 73350148

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-5-[3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]acetic acid?
The IUPAC name of 2-[[(3R)-5-[3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]acetic acid (CID 45266989) is 2-[[(3R)-5-[3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(3R)-5-[3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[(3R)-5-[3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]acetic acid is [H]/N=C(\N)c1ccc(CNC(=O)CCN2C(=O)[C@@H](NCC(=O)O)CSc3ccccc32)cc1.
What is the InChIKey of 2-[[(3R)-5-[3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]acetic acid?
The InChIKey is SIWZMTQGCVYGLS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N5O4S/c23-21(24)15-7-5-14(6-8-15)11-26-19(28)9-10-27-17-3-1-2-4-18(17)32-13-16(22(27)31)25-12-20(29)30/h1-8,16,25H,9-13H2,(H3,23,24)(H,26,28)(H,29,30)/t16-/m0/s1.
What are the key properties of 2-[[(3R)-5-[3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]acetic acid?
2-[[(3R)-5-[3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]acetic acid has a molecular weight of 455.54 g/mol, XLogP of 1.16, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-5-[3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]acetic acid is sourced from PubChem (CID 45266989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).