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

C54H48N6O8S2 — CID 24808792

IUPAC(1R,4S,7S,9S)-16-(benzenesulfonyl)-9-[(1R,4S,7S,9S)-16-(benzenesulfonyl)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCN1C(=O)[C@@H]2C[C@@]3([C@@]45C[C@H]6C(=O)N(C)[C@@H](Cc7ccccc7)C(=O)N6[C@@H]4N(S(=O)(=O)c4ccccc4)c4ccccc45)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@H]3N2C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C54H48N6O8S2/c1-55-43(31-35-19-7-3-8-20-35)49(63)57-45(47(55)61)33-53(39-27-15-17-29-41(39)59(51(53)57)69(65,66)37-23-11-5-12-24-37)54-34-46-48(62)56(2)44(32-36-21-9-4-10-22-36)50(64)58(46)52(54)60(42-30-18-16-28-40(42)54)70(67,68)38-25-13-6-14-26-38/h3-30,43-46,51-52H,31-34H2,1-2H3/t43-,44-,45-,46-,51+,52+,53+,54+/m0/s1
InChIKeyMHEGRPAINAXOAN-DBBOJNQISA-N
MW973.15 g/mol
LogP5.30
Rot. Bonds9

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

(1R,4S,7S,9S)-16-(benzenesulfonyl)-9-[(1R,4S,7S,9S)-16-(benzenesulfonyl)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 24808792) has the molecular formula C54H48N6O8S2 and a molecular weight of 973.15 g/mol. Its IUPAC name is (1R,4S,7S,9S)-16-(benzenesulfonyl)-9-[(1R,4S,7S,9S)-16-(benzenesulfonyl)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1R,4S,7S,9S)-16-(benzenesulfonyl)-9-[(1R,4S,7S,9S)-16-(benzenesulfonyl)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID24808792
Molecular FormulaC54H48N6O8S2
Molecular Weight973.15 g/mol
Exact Mass972.30
IUPAC Name(1R,4S,7S,9S)-16-(benzenesulfonyl)-9-[(1R,4S,7S,9S)-16-(benzenesulfonyl)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCN1C(=O)[C@@H]2C[C@@]3([C@@]45C[C@H]6C(=O)N(C)[C@@H](Cc7ccccc7)C(=O)N6[C@@H]4N(S(=O)(=O)c4ccccc4)c4ccccc45)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@H]3N2C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C54H48N6O8S2/c1-55-43(31-35-19-7-3-8-20-35)49(63)57-45(47(55)61)33-53(39-27-15-17-29-41(39)59(51(53)57)69(65,66)37-23-11-5-12-24-37)54-34-46-48(62)56(2)44(32-36-21-9-4-10-22-36)50(64)58(46)52(54)60(42-30-18-16-28-40(42)54)70(67,68)38-25-13-6-14-26-38/h3-30,43-46,51-52H,31-34H2,1-2H3/t43-,44-,45-,46-,51+,52+,53+,54+/m0/s1
InChIKeyMHEGRPAINAXOAN-DBBOJNQISA-N
XLogP5.30
TPSA156.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.15
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1R,4S,7S,9S)-16-(benzenesulfonyl)-9-[(1R,4S,7S,9S)-16-(benzenesulfonyl)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-5-methyl-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 (1R,4S,7S,9S)-16-(benzenesulfonyl)-9-[(1R,4S,7S,9S)-16-(benzenesulfonyl)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1R,4S,7S,9S)-16-(benzenesulfonyl)-9-[(1R,4S,7S,9S)-16-(benzenesulfonyl)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 24808792) is (1R,4S,7S,9S)-16-(benzenesulfonyl)-9-[(1R,4S,7S,9S)-16-(benzenesulfonyl)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-5-methyl-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 (1R,4S,7S,9S)-16-(benzenesulfonyl)-9-[(1R,4S,7S,9S)-16-(benzenesulfonyl)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1R,4S,7S,9S)-16-(benzenesulfonyl)-9-[(1R,4S,7S,9S)-16-(benzenesulfonyl)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is CN1C(=O)[C@@H]2C[C@@]3([C@@]45C[C@H]6C(=O)N(C)[C@@H](Cc7ccccc7)C(=O)N6[C@@H]4N(S(=O)(=O)c4ccccc4)c4ccccc45)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@H]3N2C(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (1R,4S,7S,9S)-16-(benzenesulfonyl)-9-[(1R,4S,7S,9S)-16-(benzenesulfonyl)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is MHEGRPAINAXOAN-DBBOJNQISA-N. The full InChI is InChI=1S/C54H48N6O8S2/c1-55-43(31-35-19-7-3-8-20-35)49(63)57-45(47(55)61)33-53(39-27-15-17-29-41(39)59(51(53)57)69(65,66)37-23-11-5-12-24-37)54-34-46-48(62)56(2)44(32-36-21-9-4-10-22-36)50(64)58(46)52(54)60(42-30-18-16-28-40(42)54)70(67,68)38-25-13-6-14-26-38/h3-30,43-46,51-52H,31-34H2,1-2H3/t43-,44-,45-,46-,51+,52+,53+,54+/m0/s1.
What are the key properties of (1R,4S,7S,9S)-16-(benzenesulfonyl)-9-[(1R,4S,7S,9S)-16-(benzenesulfonyl)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1R,4S,7S,9S)-16-(benzenesulfonyl)-9-[(1R,4S,7S,9S)-16-(benzenesulfonyl)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 973.15 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S,9S)-16-(benzenesulfonyl)-9-[(1R,4S,7S,9S)-16-(benzenesulfonyl)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 24808792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).