5-[[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]pentylcarbamic acid

C31H34ClFN4O5S — CID 137357971

IUPAC5-[[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]pentylcarbamic acid
SMILESCOc1ccc(CNC(=O)c2cc3c(cc2F)SC[C@H](NCCCCCNC(=O)O)C(=O)N3Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H34ClFN4O5S/c1-42-23-11-7-20(8-12-23)17-36-29(38)24-15-27-28(16-25(24)33)43-19-26(34-13-3-2-4-14-35-31(40)41)30(39)37(27)18-21-5-9-22(32)10-6-21/h5-12,15-16,26,34-35H,2-4,13-14,17-19H2,1H3,(H,36,38)(H,40,41)/t26-/m0/s1
InChIKeyAUYHLLNCJFCSKK-SANMLTNESA-N
MW629.15 g/mol
LogP5.45
Rot. Bonds13

About 5-[[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]pentylcarbamic acid

5-[[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]pentylcarbamic acid (PubChem CID 137357971) has the molecular formula C31H34ClFN4O5S and a molecular weight of 629.15 g/mol. Its IUPAC name is 5-[[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]pentylcarbamic acid.

Molecular Properties

Compound Name5-[[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]pentylcarbamic acid
PubChem CID137357971
Molecular FormulaC31H34ClFN4O5S
Molecular Weight629.15 g/mol
Exact Mass628.19
IUPAC Name5-[[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]pentylcarbamic acid
SMILESCOc1ccc(CNC(=O)c2cc3c(cc2F)SC[C@H](NCCCCCNC(=O)O)C(=O)N3Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H34ClFN4O5S/c1-42-23-11-7-20(8-12-23)17-36-29(38)24-15-27-28(16-25(24)33)43-19-26(34-13-3-2-4-14-35-31(40)41)30(39)37(27)18-21-5-9-22(32)10-6-21/h5-12,15-16,26,34-35H,2-4,13-14,17-19H2,1H3,(H,36,38)(H,40,41)/t26-/m0/s1
InChIKeyAUYHLLNCJFCSKK-SANMLTNESA-N
XLogP5.45
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.15
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]pentylcarbamic acid?
The IUPAC name of 5-[[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]pentylcarbamic acid (CID 137357971) is 5-[[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]pentylcarbamic acid.
What is the SMILES notation for 5-[[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]pentylcarbamic acid?
The canonical SMILES for 5-[[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]pentylcarbamic acid is COc1ccc(CNC(=O)c2cc3c(cc2F)SC[C@H](NCCCCCNC(=O)O)C(=O)N3Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-[[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]pentylcarbamic acid?
The InChIKey is AUYHLLNCJFCSKK-SANMLTNESA-N. The full InChI is InChI=1S/C31H34ClFN4O5S/c1-42-23-11-7-20(8-12-23)17-36-29(38)24-15-27-28(16-25(24)33)43-19-26(34-13-3-2-4-14-35-31(40)41)30(39)37(27)18-21-5-9-22(32)10-6-21/h5-12,15-16,26,34-35H,2-4,13-14,17-19H2,1H3,(H,36,38)(H,40,41)/t26-/m0/s1.
What are the key properties of 5-[[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]pentylcarbamic acid?
5-[[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]pentylcarbamic acid has a molecular weight of 629.15 g/mol, XLogP of 5.45, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]pentylcarbamic acid is sourced from PubChem (CID 137357971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).