(3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone

C30H36N6O5 — CID 44561448

IUPAC(3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone
SMILESC[C@@H]1NC(=O)CCNC(=O)CCCNC(=O)C[C@H](c2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C30H36N6O5/c1-19-29(40)36-25(16-21-18-33-23-11-6-5-10-22(21)23)30(41)35-24(20-8-3-2-4-9-20)17-28(39)31-14-7-12-26(37)32-15-13-27(38)34-19/h2-6,8-11,18-19,24-25,33H,7,12-17H2,1H3,(H,31,39)(H,32,37)(H,34,38)(H,35,41)(H,36,40)/t19-,24+,25+/m0/s1
InChIKeyIUTLXNFXDLQYSI-QTLGCAHFSA-N
MW560.66 g/mol
LogP1.36
Rot. Bonds3

About (3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone

(3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone (PubChem CID 44561448) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is (3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone.

Molecular Properties

Compound Name(3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone
PubChem CID44561448
Molecular FormulaC30H36N6O5
Molecular Weight560.66 g/mol
Exact Mass560.27
IUPAC Name(3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone
SMILESC[C@@H]1NC(=O)CCNC(=O)CCCNC(=O)C[C@H](c2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C30H36N6O5/c1-19-29(40)36-25(16-21-18-33-23-11-6-5-10-22(21)23)30(41)35-24(20-8-3-2-4-9-20)17-28(39)31-14-7-12-26(37)32-15-13-27(38)34-19/h2-6,8-11,18-19,24-25,33H,7,12-17H2,1H3,(H,31,39)(H,32,37)(H,34,38)(H,35,41)(H,36,40)/t19-,24+,25+/m0/s1
InChIKeyIUTLXNFXDLQYSI-QTLGCAHFSA-N
XLogP1.36
TPSA161.29 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 51.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze (3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone with MolForge

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Related Compounds

(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
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,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,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,7S,11E,13S,14R)-7-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-13-methyl-14-phenyl-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione
CID 155537771
(2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 102011966
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
trans-(3R,15S)-15-(4-aminobutyl)-3-(1H-indol-3-ylmethyl)-1,4,8,12-tetrazacyclopentadecane-2,5,9,13-tetrone;2,2,2-trifluoroacetic acid
CID 25112637
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
(3S,6S,9S)-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853752
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

Frequently Asked Questions

What is the IUPAC name of (3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone?
The IUPAC name of (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) is (3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone.
What is the SMILES notation for (3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone?
The canonical SMILES for (3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone is C[C@@H]1NC(=O)CCNC(=O)CCCNC(=O)C[C@H](c2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of (3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone?
The InChIKey is IUTLXNFXDLQYSI-QTLGCAHFSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-19-29(40)36-25(16-21-18-33-23-11-6-5-10-22(21)23)30(41)35-24(20-8-3-2-4-9-20)17-28(39)31-14-7-12-26(37)32-15-13-27(38)34-19/h2-6,8-11,18-19,24-25,33H,7,12-17H2,1H3,(H,31,39)(H,32,37)(H,34,38)(H,35,41)(H,36,40)/t19-,24+,25+/m0/s1.
What are the key properties of (3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone?
(3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone has a molecular weight of 560.66 g/mol, XLogP of 1.36, 3 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone is sourced from PubChem (CID 44561448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).