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

C27H34N6O5 — CID 135099513

IUPACcis-(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
SMILESCc1noc(C)c1C(=O)N1CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CCC1
InChIInChI=1S/C27H34N6O5/c1-16-24(18(3)38-32-16)27(37)33-12-6-10-23(34)30-17(2)25(35)31-22(26(36)28-11-7-13-33)14-19-15-29-21-9-5-4-8-20(19)21/h4-5,8-9,15,17,22,29H,6-7,10-14H2,1-3H3,(H,28,36)(H,30,34)(H,31,35)/t17-,22+/m0/s1
InChIKeyLLTBLLZRDQSNBQ-HTAPYJJXSA-N
MW522.61 g/mol
LogP1.75
Rot. Bonds3

About 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

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 (PubChem CID 135099513) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID135099513
Molecular FormulaC27H34N6O5
Molecular Weight522.61 g/mol
Exact Mass522.26
IUPAC Namecis-(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
SMILESCc1noc(C)c1C(=O)N1CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CCC1
InChIInChI=1S/C27H34N6O5/c1-16-24(18(3)38-32-16)27(37)33-12-6-10-23(34)30-17(2)25(35)31-22(26(36)28-11-7-13-33)14-19-15-29-21-9-5-4-8-20(19)21/h4-5,8-9,15,17,22,29H,6-7,10-14H2,1-3H3,(H,28,36)(H,30,34)(H,31,35)/t17-,22+/m0/s1
InChIKeyLLTBLLZRDQSNBQ-HTAPYJJXSA-N
XLogP1.75
TPSA149.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 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)-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)-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-[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
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-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135118960
(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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(C)c1C(=O)N1CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CCC1.
What is the InChIKey of 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?
The InChIKey is LLTBLLZRDQSNBQ-HTAPYJJXSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-16-24(18(3)38-32-16)27(37)33-12-6-10-23(34)30-17(2)25(35)31-22(26(36)28-11-7-13-33)14-19-15-29-21-9-5-4-8-20(19)21/h4-5,8-9,15,17,22,29H,6-7,10-14H2,1-3H3,(H,28,36)(H,30,34)(H,31,35)/t17-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 522.61 g/mol, XLogP of 1.75, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,5R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is sourced from PubChem (CID 135099513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).