(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

C34H37N9O5 — CID 154822254

IUPAC(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
SMILESO=C1CN(C(=O)c2ccc(Cn3ccnc3)o2)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(n2)NCCN1
InChIInChI=1S/C34H37N9O5/c44-31-21-43(34(47)29-11-10-24(48-29)20-42-17-15-35-22-42)16-4-3-12-38-32(45)28(18-23-19-39-26-7-2-1-6-25(23)26)41-33(46)27-8-5-9-30(40-27)36-13-14-37-31/h1-2,5-11,15,17,19,22,28,39H,3-4,12-14,16,18,20-21H2,(H,36,40)(H,37,44)(H,38,45)(H,41,46)/t28-/m0/s1
InChIKeyTUHNPBWWPMRUHR-NDEPHWFRSA-N
MW651.73 g/mol
LogP2.32
Rot. Bonds5

About (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

(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 (PubChem CID 154822254) has the molecular formula C34H37N9O5 and a molecular weight of 651.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154822254
Molecular FormulaC34H37N9O5
Molecular Weight651.73 g/mol
Exact Mass651.29
IUPAC Name(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
SMILESO=C1CN(C(=O)c2ccc(Cn3ccnc3)o2)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(n2)NCCN1
InChIInChI=1S/C34H37N9O5/c44-31-21-43(34(47)29-11-10-24(48-29)20-42-17-15-35-22-42)16-4-3-12-38-32(45)28(18-23-19-39-26-7-2-1-6-25(23)26)41-33(46)27-8-5-9-30(40-27)36-13-14-37-31/h1-2,5-11,15,17,19,22,28,39H,3-4,12-14,16,18,20-21H2,(H,36,40)(H,37,44)(H,38,45)(H,41,46)/t28-/m0/s1
InChIKeyTUHNPBWWPMRUHR-NDEPHWFRSA-N
XLogP2.32
TPSA179.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.73
LogP ≤ 52.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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-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
(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-(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
4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155914946
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-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135118960
(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)-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-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CN(C(=O)c2ccc(Cn3ccnc3)o2)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(n2)NCCN1.
What is the InChIKey of (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?
The InChIKey is TUHNPBWWPMRUHR-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H37N9O5/c44-31-21-43(34(47)29-11-10-24(48-29)20-42-17-15-35-22-42)16-4-3-12-38-32(45)28(18-23-19-39-26-7-2-1-6-25(23)26)41-33(46)27-8-5-9-30(40-27)36-13-14-37-31/h1-2,5-11,15,17,19,22,28,39H,3-4,12-14,16,18,20-21H2,(H,36,40)(H,37,44)(H,38,45)(H,41,46)/t28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 651.73 g/mol, XLogP of 2.32, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154822254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).