(15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione

C31H35N7O5 — CID 154820356

IUPAC(15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
SMILESCc1occc1C(=O)N1CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(n2)NCCNC(=O)C1
InChIInChI=1S/C31H35N7O5/c1-20-22(11-16-43-20)31(42)38-15-5-4-12-34-29(40)26(17-21-18-35-24-8-3-2-7-23(21)24)37-30(41)25-9-6-10-27(36-25)32-13-14-33-28(39)19-38/h2-3,6-11,16,18,26,35H,4-5,12-15,17,19H2,1H3,(H,32,36)(H,33,39)(H,34,40)(H,37,41)/t26-/m0/s1
InChIKeyCZFIBSMMIQRZSC-SANMLTNESA-N
MW585.67 g/mol
LogP2.39
Rot. Bonds3

About (15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione

(15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione (PubChem CID 154820356) has the molecular formula C31H35N7O5 and a molecular weight of 585.67 g/mol. Its IUPAC name is (15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione.

Molecular Properties

Compound Name(15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
PubChem CID154820356
Molecular FormulaC31H35N7O5
Molecular Weight585.67 g/mol
Exact Mass585.27
IUPAC Name(15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
SMILESCc1occc1C(=O)N1CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(n2)NCCNC(=O)C1
InChIInChI=1S/C31H35N7O5/c1-20-22(11-16-43-20)31(42)38-15-5-4-12-34-29(40)26(17-21-18-35-24-8-3-2-7-23(21)24)37-30(41)25-9-6-10-27(36-25)32-13-14-33-28(39)19-38/h2-3,6-11,16,18,26,35H,4-5,12-15,17,19H2,1H3,(H,32,36)(H,33,39)(H,34,40)(H,37,41)/t26-/m0/s1
InChIKeyCZFIBSMMIQRZSC-SANMLTNESA-N
XLogP2.39
TPSA161.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.67
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione with MolForge

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Related Compounds

(15S)-8-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-15-(1H-indol-3-ylmethyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
CID 154820497
(15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
CID 154822025
(15S)-15-(1H-indol-3-ylmethyl)-8-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
CID 155910214
(15S)-8-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-15-(1H-indol-3-ylmethyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
CID 154822254
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
(7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone
CID 138807003
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-(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)-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-[(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)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride
CID 155822805

Frequently Asked Questions

What is the IUPAC name of (15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione?
The IUPAC name of (15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione (CID 154820356) is (15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione.
What is the SMILES notation for (15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione?
The canonical SMILES for (15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione is Cc1occc1C(=O)N1CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(n2)NCCNC(=O)C1.
What is the InChIKey of (15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione?
The InChIKey is CZFIBSMMIQRZSC-SANMLTNESA-N. The full InChI is InChI=1S/C31H35N7O5/c1-20-22(11-16-43-20)31(42)38-15-5-4-12-34-29(40)26(17-21-18-35-24-8-3-2-7-23(21)24)37-30(41)25-9-6-10-27(36-25)32-13-14-33-28(39)19-38/h2-3,6-11,16,18,26,35H,4-5,12-15,17,19H2,1H3,(H,32,36)(H,33,39)(H,34,40)(H,37,41)/t26-/m0/s1.
What are the key properties of (15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione?
(15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione has a molecular weight of 585.67 g/mol, XLogP of 2.39, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione is sourced from PubChem (CID 154820356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).