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

C29H35N7O4 — CID 135118960

IUPACcis-(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
SMILESC[C@@H]1NC(=O)CCCN(Cc2ccc(-c3ccn[nH]3)o2)CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C29H35N7O4/c1-19-28(38)34-25(16-20-17-31-23-7-3-2-6-22(20)23)29(39)30-12-5-15-36(14-4-8-27(37)33-19)18-21-9-10-26(40-21)24-11-13-32-35-24/h2-3,6-7,9-11,13,17,19,25,31H,4-5,8,12,14-16,18H2,1H3,(H,30,39)(H,32,35)(H,33,37)(H,34,38)/t19-,25+/m0/s1
InChIKeyXTYDHTNGTMAXND-UQBPGWFLSA-N
MW545.64 g/mol
LogP2.49
Rot. Bonds5

About 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

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 (PubChem CID 135118960) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID135118960
Molecular FormulaC29H35N7O4
Molecular Weight545.64 g/mol
Exact Mass545.28
IUPAC Namecis-(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
SMILESC[C@@H]1NC(=O)CCCN(Cc2ccc(-c3ccn[nH]3)o2)CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C29H35N7O4/c1-19-28(38)34-25(16-20-17-31-23-7-3-2-6-22(20)23)29(39)30-12-5-15-36(14-4-8-27(37)33-19)18-21-9-10-26(40-21)24-11-13-32-35-24/h2-3,6-7,9-11,13,17,19,25,31H,4-5,8,12,14-16,18H2,1H3,(H,30,39)(H,32,35)(H,33,37)(H,34,38)/t19-,25+/m0/s1
InChIKeyXTYDHTNGTMAXND-UQBPGWFLSA-N
XLogP2.49
TPSA148.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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)-11-(2-indazol-1-ylacetyl)-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135088778
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-[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
(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
(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
3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(2-methylpropyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 73108939
(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
(3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone
CID 44561448

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1NC(=O)CCCN(Cc2ccc(-c3ccn[nH]3)o2)CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of 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?
The InChIKey is XTYDHTNGTMAXND-UQBPGWFLSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-19-28(38)34-25(16-20-17-31-23-7-3-2-6-22(20)23)29(39)30-12-5-15-36(14-4-8-27(37)33-19)18-21-9-10-26(40-21)24-11-13-32-35-24/h2-3,6-7,9-11,13,17,19,25,31H,4-5,8,12,14-16,18H2,1H3,(H,30,39)(H,32,35)(H,33,37)(H,34,38)/t19-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 545.64 g/mol, XLogP of 2.49, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135118960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).