cis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

C34H41N7O4 — CID 135115402

IUPACcis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
SMILESCc1cc(C)n(Cc2cccc(C(=O)N3CCCNC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C)NC(=O)CCC3)c2)n1
InChIInChI=1S/C34H41N7O4/c1-22-17-23(2)41(39-22)21-25-9-6-10-26(18-25)34(45)40-15-7-13-31(42)37-24(3)32(43)38-30(33(44)35-14-8-16-40)19-27-20-36-29-12-5-4-11-28(27)29/h4-6,9-12,17-18,20,24,30,36H,7-8,13-16,19,21H2,1-3H3,(H,35,44)(H,37,42)(H,38,43)/t24-,30+/m0/s1
InChIKeyGXCCMGYJBBVWQS-QABMSTFYSA-N
MW611.75 g/mol
LogP3.00
Rot. Bonds5

About cis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

cis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (PubChem CID 135115402) has the molecular formula C34H41N7O4 and a molecular weight of 611.75 g/mol. Its IUPAC name is cis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.

Molecular Properties

Compound Namecis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
PubChem CID135115402
Molecular FormulaC34H41N7O4
Molecular Weight611.75 g/mol
Exact Mass611.32
IUPAC Namecis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
SMILESCc1cc(C)n(Cc2cccc(C(=O)N3CCCNC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C)NC(=O)CCC3)c2)n1
InChIInChI=1S/C34H41N7O4/c1-22-17-23(2)41(39-22)21-25-9-6-10-26(18-25)34(45)40-15-7-13-31(42)37-24(3)32(43)38-30(33(44)35-14-8-16-40)19-27-20-36-29-12-5-4-11-28(27)29/h4-6,9-12,17-18,20,24,30,36H,7-8,13-16,19,21H2,1-3H3,(H,35,44)(H,37,42)(H,38,43)/t24-,30+/m0/s1
InChIKeyGXCCMGYJBBVWQS-QABMSTFYSA-N
XLogP3.00
TPSA141.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.75
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze cis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione with MolForge

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Related Compounds

cis-(2S,5R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135099513
cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135115495
cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135099282
cis-(2S,5R)-11-(2-indazol-1-ylacetyl)-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135088778
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]benzamide
CID 135095381
cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135118960
cis-(2S,5R)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135100879
(3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 125038884
(3R,6R,15R,18R)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 163325235
(3R,6S,9R,12S,15R,18R)-12-benzyl-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 636495
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CID 47084944
(3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 163104995

Frequently Asked Questions

What is the IUPAC name of cis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
The IUPAC name of cis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (CID 135115402) is cis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.
What is the SMILES notation for cis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
The canonical SMILES for cis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is Cc1cc(C)n(Cc2cccc(C(=O)N3CCCNC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C)NC(=O)CCC3)c2)n1.
What is the InChIKey of cis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
The InChIKey is GXCCMGYJBBVWQS-QABMSTFYSA-N. The full InChI is InChI=1S/C34H41N7O4/c1-22-17-23(2)41(39-22)21-25-9-6-10-26(18-25)34(45)40-15-7-13-31(42)37-24(3)32(43)38-30(33(44)35-14-8-16-40)19-27-20-36-29-12-5-4-11-28(27)29/h4-6,9-12,17-18,20,24,30,36H,7-8,13-16,19,21H2,1-3H3,(H,35,44)(H,37,42)(H,38,43)/t24-,30+/m0/s1.
What are the key properties of cis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
cis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione has a molecular weight of 611.75 g/mol, XLogP of 3.00, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is sourced from PubChem (CID 135115402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).