(9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene

C34H40N6O9S2 — CID 138807200

IUPAC(9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene
SMILESCOc1ccc2cc1OCCCN(S(=O)(=O)c1ccc(NS(=O)(=O)N(C)C)cc1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C
InChIInChI=1S/C34H40N6O9S2/c1-23-29-21-35-33(42)28(19-24-9-6-5-7-10-24)36-32(41)22-40(50(43,44)27-14-12-26(13-15-27)38-51(45,46)39(2)3)17-8-18-48-31-20-25(34(37-29)49-23)11-16-30(31)47-4/h5-7,9-16,20,28,38H,8,17-19,21-22H2,1-4H3,(H,35,42)(H,36,41)/t28-/m1/s1
InChIKeyHAHKKWKUGHGYNV-MUUNZHRXSA-N
MW740.86 g/mol
LogP2.69
Rot. Bonds8

About (9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene

(9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene (PubChem CID 138807200) has the molecular formula C34H40N6O9S2 and a molecular weight of 740.86 g/mol. Its IUPAC name is (9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene.

Molecular Properties

Compound Name(9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene
PubChem CID138807200
Molecular FormulaC34H40N6O9S2
Molecular Weight740.86 g/mol
Exact Mass740.23
IUPAC Name(9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene
SMILESCOc1ccc2cc1OCCCN(S(=O)(=O)c1ccc(NS(=O)(=O)N(C)C)cc1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C
InChIInChI=1S/C34H40N6O9S2/c1-23-29-21-35-33(42)28(19-24-9-6-5-7-10-24)36-32(41)22-40(50(43,44)27-14-12-26(13-15-27)38-51(45,46)39(2)3)17-8-18-48-31-20-25(34(37-29)49-23)11-16-30(31)47-4/h5-7,9-16,20,28,38H,8,17-19,21-22H2,1-4H3,(H,35,42)(H,36,41)/t28-/m1/s1
InChIKeyHAHKKWKUGHGYNV-MUUNZHRXSA-N
XLogP2.69
TPSA189.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.86
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene with MolForge

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Related Compounds

(9R)-9-benzyl-13-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-19-methoxy-4-methyl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138810556
(9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138806050
acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 154923740
(9R)-9-benzyl-13-(1-ethylpyrazole-3-carbonyl)-19-methoxy-4-methyl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138808560
(9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138809836
(11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 156585660
(14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene
CID 137342652
N-(2,3-dihydro-1H-inden-5-yl)-4-[(9S)-19-methoxy-4-methyl-8,11-dioxo-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaen-13-yl]-4-oxobutanamide
CID 138807261
(9S)-19-methoxy-13-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138806860
(11S)-11-benzyl-21-methoxy-15-[(8-methoxy-2H-chromen-3-yl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 156585692
(11S)-11-benzyl-21-methoxy-15-(2-phenylmethoxyacetyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157020196
5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 157015046

Frequently Asked Questions

What is the IUPAC name of (9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene?
The IUPAC name of (9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene (CID 138807200) is (9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene.
What is the SMILES notation for (9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene?
The canonical SMILES for (9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene is COc1ccc2cc1OCCCN(S(=O)(=O)c1ccc(NS(=O)(=O)N(C)C)cc1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C.
What is the InChIKey of (9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene?
The InChIKey is HAHKKWKUGHGYNV-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H40N6O9S2/c1-23-29-21-35-33(42)28(19-24-9-6-5-7-10-24)36-32(41)22-40(50(43,44)27-14-12-26(13-15-27)38-51(45,46)39(2)3)17-8-18-48-31-20-25(34(37-29)49-23)11-16-30(31)47-4/h5-7,9-16,20,28,38H,8,17-19,21-22H2,1-4H3,(H,35,42)(H,36,41)/t28-/m1/s1.
What are the key properties of (9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene?
(9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene has a molecular weight of 740.86 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene is sourced from PubChem (CID 138807200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).