(1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C52H44N6O8S2 — CID 23640943

IUPAC(1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3N(S(=O)(=O)c3ccccc3)c3ccccc34)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]21
InChIInChI=1S/C52H44N6O8S2/c59-45-43-31-51(37-25-13-15-27-41(37)57(67(63,64)35-21-9-3-10-22-35)49(51)55(43)47(61)39(53-45)29-33-17-5-1-6-18-33)52-32-44-46(60)54-40(30-34-19-7-2-8-20-34)48(62)56(44)50(52)58(42-28-16-14-26-38(42)52)68(65,66)36-23-11-4-12-24-36/h1-28,39-40,43-44,49-50H,29-32H2,(H,53,59)(H,54,60)/t39-,40-,43-,44-,49-,50-,51-,52-/m0/s1
InChIKeyVNFCHDAYDCXEQX-NHDYSJPDSA-N
MW945.09 g/mol
LogP4.62
Rot. Bonds9

About (1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 23640943) has the molecular formula C52H44N6O8S2 and a molecular weight of 945.09 g/mol. Its IUPAC name is (1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID23640943
Molecular FormulaC52H44N6O8S2
Molecular Weight945.09 g/mol
Exact Mass944.27
IUPAC Name(1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3N(S(=O)(=O)c3ccccc3)c3ccccc34)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]21
InChIInChI=1S/C52H44N6O8S2/c59-45-43-31-51(37-25-13-15-27-41(37)57(67(63,64)35-21-9-3-10-22-35)49(51)55(43)47(61)39(53-45)29-33-17-5-1-6-18-33)52-32-44-46(60)54-40(30-34-19-7-2-8-20-34)48(62)56(44)50(52)58(42-28-16-14-26-38(42)52)68(65,66)36-23-11-4-12-24-36/h1-28,39-40,43-44,49-50H,29-32H2,(H,53,59)(H,54,60)/t39-,40-,43-,44-,49-,50-,51-,52-/m0/s1
InChIKeyVNFCHDAYDCXEQX-NHDYSJPDSA-N
XLogP4.62
TPSA173.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500945.09
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 23640943) is (1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for (1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3N(S(=O)(=O)c3ccccc3)c3ccccc34)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]21.
What is the InChIKey of (1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is VNFCHDAYDCXEQX-NHDYSJPDSA-N. The full InChI is InChI=1S/C52H44N6O8S2/c59-45-43-31-51(37-25-13-15-27-41(37)57(67(63,64)35-21-9-3-10-22-35)49(51)55(43)47(61)39(53-45)29-33-17-5-1-6-18-33)52-32-44-46(60)54-40(30-34-19-7-2-8-20-34)48(62)56(44)50(52)58(42-28-16-14-26-38(42)52)68(65,66)36-23-11-4-12-24-36/h1-28,39-40,43-44,49-50H,29-32H2,(H,53,59)(H,54,60)/t39-,40-,43-,44-,49-,50-,51-,52-/m0/s1.
What are the key properties of (1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 945.09 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 23640943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).