(3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

C31H45N7O5 — CID 135095129

IUPAC(3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESCC[C@H]1CN(C(=O)Cn2nc(C)cc2C)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C31H45N7O5/c1-7-24-16-37(28(40)18-38-21(5)14-20(4)36-38)17-27(39)32-22(6)29(41)34-25(13-19(2)3)31(43)35-26(30(42)33-24)15-23-11-9-8-10-12-23/h8-12,14,19,22,24-26H,7,13,15-18H2,1-6H3,(H,32,39)(H,33,42)(H,34,41)(H,35,43)/t22-,24+,25+,26+/m1/s1
InChIKeyLIULDFISDBUIPX-DNZIZEQUSA-N
MW595.75 g/mol
LogP1.00
Rot. Bonds7

About (3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

(3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (PubChem CID 135095129) has the molecular formula C31H45N7O5 and a molecular weight of 595.75 g/mol. Its IUPAC name is (3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
PubChem CID135095129
Molecular FormulaC31H45N7O5
Molecular Weight595.75 g/mol
Exact Mass595.35
IUPAC Name(3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESCC[C@H]1CN(C(=O)Cn2nc(C)cc2C)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C31H45N7O5/c1-7-24-16-37(28(40)18-38-21(5)14-20(4)36-38)17-27(39)32-22(6)29(41)34-25(13-19(2)3)31(43)35-26(30(42)33-24)15-23-11-9-8-10-12-23/h8-12,14,19,22,24-26H,7,13,15-18H2,1-6H3,(H,32,39)(H,33,42)(H,34,41)(H,35,43)/t22-,24+,25+,26+/m1/s1
InChIKeyLIULDFISDBUIPX-DNZIZEQUSA-N
XLogP1.00
TPSA154.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.75
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

(3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135094939
(3S,6S,9R,15S)-3-benzyl-13-[2-(3-chloro-4-hydroxyphenyl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135113225
(3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135113560
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037
(4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(3-methylbutanoyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135105154
6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid
CID 45485819
(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-13-(2-pyridin-2-ylacetyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135098798
(3S,6S,9S,15R)-15-benzyl-13-(3-hydroxypropanoyl)-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135114928
(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-13-(2-propan-2-yloxyacetyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135089826
(4R,7S,10S,13S,19S)-15-(3-aminopropanoyl)-13-benzyl-7-ethyl-4-methyl-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135092174
N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide
CID 155562027
(3R,6S,9S,12R)-16-[2-(benzotriazol-2-yl)acetyl]-3-benzyl-6-(hydroxymethyl)-9-methyl-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 131938055

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (CID 135095129) is (3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is CC[C@H]1CN(C(=O)Cn2nc(C)cc2C)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.
What is the InChIKey of (3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The InChIKey is LIULDFISDBUIPX-DNZIZEQUSA-N. The full InChI is InChI=1S/C31H45N7O5/c1-7-24-16-37(28(40)18-38-21(5)14-20(4)36-38)17-27(39)32-22(6)29(41)34-25(13-19(2)3)31(43)35-26(30(42)33-24)15-23-11-9-8-10-12-23/h8-12,14,19,22,24-26H,7,13,15-18H2,1-6H3,(H,32,39)(H,33,42)(H,34,41)(H,35,43)/t22-,24+,25+,26+/m1/s1.
What are the key properties of (3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
(3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone has a molecular weight of 595.75 g/mol, XLogP of 1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 135095129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).