4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetyl]amino]butanoic acid

C37H46N4O7S2 — CID 69117115

About 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetyl]amino]butanoic acid

4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetyl]amino]butanoic acid (PubChem CID 69117115) has the molecular formula C37H46N4O7S2 and a molecular weight of 722.93 g/mol. Its IUPAC name is 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetyl]amino]butanoic acid
• PubChem CID: 69117115
• Molecular Formula: C37H46N4O7S2
• Molecular Weight: 722.93 g/mol
• Exact Mass: 722.28
• IUPAC Name: 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetyl]amino]butanoic acid
• SMILES: CCCCC1(CCCC)NSC2=C(C(=O)[C@@H](SC)C(OCC(=O)N[C@@H](C(=O)NCCCC(=O)O)c3ccccc3)=C2)N(c2ccccc2)C1=O
• InChI: InChI=1S/C37H46N4O7S2/c1-4-6-20-37(21-7-5-2)36(47)41(26-17-12-9-13-18-26)32-28(50-40-37)23-27(34(49-3)33(32)45)48-24-29(42)39-31(25-15-10-8-11-16-25)35(46)38-22-14-19-30(43)44/h8-13,15-18,23,31,34,40H,4-7,14,19-22,24H2,1-3H3,(H,38,46)(H,39,42)(H,43,44)/t31-,34+/m1/s1
• InChIKey: QTGCLBSLADHISW-FJQKOURKSA-N
• XLogP: 5.66
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.93
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetyl]amino]butanoic acid?

The IUPAC name of 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetyl]amino]butanoic acid (CID 69117115) is 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetyl]amino]butanoic acid.

What is the SMILES notation for 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetyl]amino]butanoic acid?

The canonical SMILES for 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetyl]amino]butanoic acid is CCCCC1(CCCC)NSC2=C(C(=O)[C@@H](SC)C(OCC(=O)N[C@@H](C(=O)NCCCC(=O)O)c3ccccc3)=C2)N(c2ccccc2)C1=O.

What is the InChIKey of 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetyl]amino]butanoic acid?

The InChIKey is QTGCLBSLADHISW-FJQKOURKSA-N. The full InChI is InChI=1S/C37H46N4O7S2/c1-4-6-20-37(21-7-5-2)36(47)41(26-17-12-9-13-18-26)32-28(50-40-37)23-27(34(49-3)33(32)45)48-24-29(42)39-31(25-15-10-8-11-16-25)35(46)38-22-14-19-30(43)44/h8-13,15-18,23,31,34,40H,4-7,14,19-22,24H2,1-3H3,(H,38,46)(H,39,42)(H,43,44)/t31-,34+/m1/s1.

What are the key properties of 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetyl]amino]butanoic acid?

4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetyl]amino]butanoic acid has a molecular weight of 722.93 g/mol, XLogP of 5.66, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetyl]amino]butanoic acid is sourced from PubChem (CID 69117115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).