(5R,8S,9R,12S)-3-(1-benzylpyrazol-4-yl)sulfonyl-N,11,11-trimethyl-6,13-dioxo-9-phenylmethoxy-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide

C34H40N6O6S — CID 164604532

IUPAC(5R,8S,9R,12S)-3-(1-benzylpyrazol-4-yl)sulfonyl-N,11,11-trimethyl-6,13-dioxo-9-phenylmethoxy-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide
SMILESCNC(=O)[C@H]1NC(=O)[C@H]2CN(S(=O)(=O)c3cnn(Cc4ccccc4)c3)CC23CN(C3)C(=O)[C@H]2C([C@H]1OCc1ccccc1)C2(C)C
InChIInChI=1S/C34H40N6O6S/c1-33(2)26-27(33)32(43)38-19-34(20-38)21-40(47(44,45)24-14-36-39(16-24)15-22-10-6-4-7-11-22)17-25(34)30(41)37-28(31(42)35-3)29(26)46-18-23-12-8-5-9-13-23/h4-14,16,25-29H,15,17-21H2,1-3H3,(H,35,42)(H,37,41)/t25-,26?,27-,28+,29-/m1/s1
InChIKeyQYMOIHIZMYGHSE-BYLMQZBQSA-N
MW660.80 g/mol
LogP1.48
Rot. Bonds8

About (5R,8S,9R,12S)-3-(1-benzylpyrazol-4-yl)sulfonyl-N,11,11-trimethyl-6,13-dioxo-9-phenylmethoxy-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide

(5R,8S,9R,12S)-3-(1-benzylpyrazol-4-yl)sulfonyl-N,11,11-trimethyl-6,13-dioxo-9-phenylmethoxy-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide (PubChem CID 164604532) has the molecular formula C34H40N6O6S and a molecular weight of 660.80 g/mol. Its IUPAC name is (5R,8S,9R,12S)-3-(1-benzylpyrazol-4-yl)sulfonyl-N,11,11-trimethyl-6,13-dioxo-9-phenylmethoxy-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide.

Molecular Properties

Compound Name(5R,8S,9R,12S)-3-(1-benzylpyrazol-4-yl)sulfonyl-N,11,11-trimethyl-6,13-dioxo-9-phenylmethoxy-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide
PubChem CID164604532
Molecular FormulaC34H40N6O6S
Molecular Weight660.80 g/mol
Exact Mass660.27
IUPAC Name(5R,8S,9R,12S)-3-(1-benzylpyrazol-4-yl)sulfonyl-N,11,11-trimethyl-6,13-dioxo-9-phenylmethoxy-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide
SMILESCNC(=O)[C@H]1NC(=O)[C@H]2CN(S(=O)(=O)c3cnn(Cc4ccccc4)c3)CC23CN(C3)C(=O)[C@H]2C([C@H]1OCc1ccccc1)C2(C)C
InChIInChI=1S/C34H40N6O6S/c1-33(2)26-27(33)32(43)38-19-34(20-38)21-40(47(44,45)24-14-36-39(16-24)15-22-10-6-4-7-11-22)17-25(34)30(41)37-28(31(42)35-3)29(26)46-18-23-12-8-5-9-13-23/h4-14,16,25-29H,15,17-21H2,1-3H3,(H,35,42)(H,37,41)/t25-,26?,27-,28+,29-/m1/s1
InChIKeyQYMOIHIZMYGHSE-BYLMQZBQSA-N
XLogP1.48
TPSA142.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.80
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5R,8S,9R,12S)-3-(1-benzylpyrazol-4-yl)sulfonyl-N,11,11-trimethyl-6,13-dioxo-9-phenylmethoxy-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide with MolForge

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Related Compounds

(5S,8S,9R,12S)-3-(1-benzylpyrazole-4-carbonyl)-9-[[(3R,5S)-3,5-dimethylcyclohexyl]methoxy]-N,11,11-trimethyl-6,13-dioxo-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide
CID 164604445
(3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679594
4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine
CID 86870426
(2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine
CID 98750623
[(2R,3S)-1-(1-benzylpyrazol-4-yl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 125146183
2-[4-(1-benzylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole
CID 86870379
[1-(1-benzylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 139001905
cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065323
2-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetic acid
CID 136549115
N-(1-benzylpyrazol-4-yl)sulfonyl-2-methylfuran-3-carboxamide
CID 71978749
(3R)-1-N-(1-benzylpyrazol-4-yl)-3-N-methylpiperidine-1,3-dicarboxamide
CID 95899241
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Frequently Asked Questions

What is the IUPAC name of (5R,8S,9R,12S)-3-(1-benzylpyrazol-4-yl)sulfonyl-N,11,11-trimethyl-6,13-dioxo-9-phenylmethoxy-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide?
The IUPAC name of (5R,8S,9R,12S)-3-(1-benzylpyrazol-4-yl)sulfonyl-N,11,11-trimethyl-6,13-dioxo-9-phenylmethoxy-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide (CID 164604532) is (5R,8S,9R,12S)-3-(1-benzylpyrazol-4-yl)sulfonyl-N,11,11-trimethyl-6,13-dioxo-9-phenylmethoxy-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide.
What is the SMILES notation for (5R,8S,9R,12S)-3-(1-benzylpyrazol-4-yl)sulfonyl-N,11,11-trimethyl-6,13-dioxo-9-phenylmethoxy-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide?
The canonical SMILES for (5R,8S,9R,12S)-3-(1-benzylpyrazol-4-yl)sulfonyl-N,11,11-trimethyl-6,13-dioxo-9-phenylmethoxy-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide is CNC(=O)[C@H]1NC(=O)[C@H]2CN(S(=O)(=O)c3cnn(Cc4ccccc4)c3)CC23CN(C3)C(=O)[C@H]2C([C@H]1OCc1ccccc1)C2(C)C.
What is the InChIKey of (5R,8S,9R,12S)-3-(1-benzylpyrazol-4-yl)sulfonyl-N,11,11-trimethyl-6,13-dioxo-9-phenylmethoxy-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide?
The InChIKey is QYMOIHIZMYGHSE-BYLMQZBQSA-N. The full InChI is InChI=1S/C34H40N6O6S/c1-33(2)26-27(33)32(43)38-19-34(20-38)21-40(47(44,45)24-14-36-39(16-24)15-22-10-6-4-7-11-22)17-25(34)30(41)37-28(31(42)35-3)29(26)46-18-23-12-8-5-9-13-23/h4-14,16,25-29H,15,17-21H2,1-3H3,(H,35,42)(H,37,41)/t25-,26?,27-,28+,29-/m1/s1.
What are the key properties of (5R,8S,9R,12S)-3-(1-benzylpyrazol-4-yl)sulfonyl-N,11,11-trimethyl-6,13-dioxo-9-phenylmethoxy-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide?
(5R,8S,9R,12S)-3-(1-benzylpyrazol-4-yl)sulfonyl-N,11,11-trimethyl-6,13-dioxo-9-phenylmethoxy-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide has a molecular weight of 660.80 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9R,12S)-3-(1-benzylpyrazol-4-yl)sulfonyl-N,11,11-trimethyl-6,13-dioxo-9-phenylmethoxy-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide is sourced from PubChem (CID 164604532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).