(3S)-3-[3-[[(4R)-7-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]hexyl]-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

C53H57N7O12S — CID 155193901

About (3S)-3-[3-[[(4R)-7-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]hexyl]-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

(3S)-3-[3-[[(4R)-7-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]hexyl]-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 155193901) has the molecular formula C53H57N7O12S and a molecular weight of 1016.14 g/mol. Its IUPAC name is (3S)-3-[3-[[(4R)-7-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]hexyl]-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[[(4R)-7-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]hexyl]-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
• PubChem CID: 155193901
• Molecular Formula: C53H57N7O12S
• Molecular Weight: 1016.14 g/mol
• Exact Mass: 1015.38
• IUPAC Name: (3S)-3-[3-[[(4R)-7-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]hexyl]-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
• SMILES: COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4cc(CCCCCCNC(=O)COc5cc6c7c(cccc7c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)ccc4S3(O)O)c2)cc2nnn(C)c12
• InChI: InChI=1S/C53H57N7O12S/c1-30-13-15-33(39(26-48(63)64)35-23-41-50(44(24-35)70-4)58(3)57-56-41)21-36(30)28-59-27-31(2)72-43-20-32(14-17-45(43)73(59,68)69)10-7-5-6-8-19-54-47(62)29-71-37-22-34-11-9-12-38-49(34)40(25-37)53(67)60(52(38)66)42-16-18-46(61)55-51(42)65/h9,11-15,17,20-25,31,39,42,68-69H,5-8,10,16,18-19,26-29H2,1-4H3,(H,54,62)(H,63,64)(H,55,61,65)/t31-,39+,42?/m1/s1
• InChIKey: FHYMEMQCVBJSDP-RCURVUDLSA-N
• XLogP: 7.05
• TPSA: 252.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.14
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[(4R)-7-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]hexyl]-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The IUPAC name of (3S)-3-[3-[[(4R)-7-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]hexyl]-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (CID 155193901) is (3S)-3-[3-[[(4R)-7-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]hexyl]-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

What is the SMILES notation for (3S)-3-[3-[[(4R)-7-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]hexyl]-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The canonical SMILES for (3S)-3-[3-[[(4R)-7-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]hexyl]-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4cc(CCCCCCNC(=O)COc5cc6c7c(cccc7c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)ccc4S3(O)O)c2)cc2nnn(C)c12.

What is the InChIKey of (3S)-3-[3-[[(4R)-7-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]hexyl]-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The InChIKey is FHYMEMQCVBJSDP-RCURVUDLSA-N. The full InChI is InChI=1S/C53H57N7O12S/c1-30-13-15-33(39(26-48(63)64)35-23-41-50(44(24-35)70-4)58(3)57-56-41)21-36(30)28-59-27-31(2)72-43-20-32(14-17-45(43)73(59,68)69)10-7-5-6-8-19-54-47(62)29-71-37-22-34-11-9-12-38-49(34)40(25-37)53(67)60(52(38)66)42-16-18-46(61)55-51(42)65/h9,11-15,17,20-25,31,39,42,68-69H,5-8,10,16,18-19,26-29H2,1-4H3,(H,54,62)(H,63,64)(H,55,61,65)/t31-,39+,42?/m1/s1.

What are the key properties of (3S)-3-[3-[[(4R)-7-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]hexyl]-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

(3S)-3-[3-[[(4R)-7-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]hexyl]-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 1016.14 g/mol, XLogP of 7.05, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[[(4R)-7-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]hexyl]-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 155193901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).