(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

C33H34N10O4S — CID 155910214

IUPAC(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
SMILESO=C1CN(C(=O)c2csc(-c3ncccn3)n2)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(n2)NCCN1
InChIInChI=1S/C33H34N10O4S/c44-28-19-43(33(47)26-20-48-32(42-26)29-36-12-6-13-37-29)16-4-3-11-38-30(45)25(17-21-18-39-23-8-2-1-7-22(21)23)41-31(46)24-9-5-10-27(40-24)34-14-15-35-28/h1-2,5-10,12-13,18,20,25,39H,3-4,11,14-17,19H2,(H,34,40)(H,35,44)(H,38,45)(H,41,46)/t25-/m0/s1
InChIKeyJHPJYPNVTDTKGW-VWLOTQADSA-N
MW666.77 g/mol
LogP2.40
Rot. Bonds4

About (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

(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 (PubChem CID 155910214) has the molecular formula C33H34N10O4S and a molecular weight of 666.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155910214
Molecular FormulaC33H34N10O4S
Molecular Weight666.77 g/mol
Exact Mass666.25
IUPAC Name(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
SMILESO=C1CN(C(=O)c2csc(-c3ncccn3)n2)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(n2)NCCN1
InChIInChI=1S/C33H34N10O4S/c44-28-19-43(33(47)26-20-48-32(42-26)29-36-12-6-13-37-29)16-4-3-11-38-30(45)25(17-21-18-39-23-8-2-1-7-22(21)23)41-31(46)24-9-5-10-27(40-24)34-14-15-35-28/h1-2,5-10,12-13,18,20,25,39H,3-4,11,14-17,19H2,(H,34,40)(H,35,44)(H,38,45)(H,41,46)/t25-/m0/s1
InChIKeyJHPJYPNVTDTKGW-VWLOTQADSA-N
XLogP2.40
TPSA186.99 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.77
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (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 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)-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)-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
(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-(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
4-(2-phenyl-1,3-thiazole-4-carbonyl)piperazin-2-one
CID 47123816
(3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131947943
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
(2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 102011966

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CN(C(=O)c2csc(-c3ncccn3)n2)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(n2)NCCN1.
What is the InChIKey of (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?
The InChIKey is JHPJYPNVTDTKGW-VWLOTQADSA-N. The full InChI is InChI=1S/C33H34N10O4S/c44-28-19-43(33(47)26-20-48-32(42-26)29-36-12-6-13-37-29)16-4-3-11-38-30(45)25(17-21-18-39-23-8-2-1-7-22(21)23)41-31(46)24-9-5-10-27(40-24)34-14-15-35-28/h1-2,5-10,12-13,18,20,25,39H,3-4,11,14-17,19H2,(H,34,40)(H,35,44)(H,38,45)(H,41,46)/t25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 666.77 g/mol, XLogP of 2.40, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155910214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).