(11S,14S)-4-ethyl-14-(5-sulfanylpentyl)-4,7,13,16-tetrazatricyclo[16.3.1.07,11]docosa-1(22),18,20-triene-3,6,12,15-tetrone

C25H36N4O4S — CID 169246901

IUPAC(11S,14S)-4-ethyl-14-(5-sulfanylpentyl)-4,7,13,16-tetrazatricyclo[16.3.1.07,11]docosa-1(22),18,20-triene-3,6,12,15-tetrone
SMILESCCN1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCCS)C(=O)NCc2cccc(c2)CC1=O
InChIInChI=1S/C25H36N4O4S/c1-2-28-17-23(31)29-12-7-11-21(29)25(33)27-20(10-4-3-5-13-34)24(32)26-16-19-9-6-8-18(14-19)15-22(28)30/h6,8-9,14,20-21,34H,2-5,7,10-13,15-17H2,1H3,(H,26,32)(H,27,33)/t20-,21-/m0/s1
InChIKeyBUFKHZCCUZPVDX-SFTDATJTSA-N
MW488.65 g/mol
LogP1.67
Rot. Bonds6

About (11S,14S)-4-ethyl-14-(5-sulfanylpentyl)-4,7,13,16-tetrazatricyclo[16.3.1.07,11]docosa-1(22),18,20-triene-3,6,12,15-tetrone

(11S,14S)-4-ethyl-14-(5-sulfanylpentyl)-4,7,13,16-tetrazatricyclo[16.3.1.07,11]docosa-1(22),18,20-triene-3,6,12,15-tetrone (PubChem CID 169246901) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is (11S,14S)-4-ethyl-14-(5-sulfanylpentyl)-4,7,13,16-tetrazatricyclo[16.3.1.07,11]docosa-1(22),18,20-triene-3,6,12,15-tetrone.

Molecular Properties

Compound Name(11S,14S)-4-ethyl-14-(5-sulfanylpentyl)-4,7,13,16-tetrazatricyclo[16.3.1.07,11]docosa-1(22),18,20-triene-3,6,12,15-tetrone
PubChem CID169246901
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC Name(11S,14S)-4-ethyl-14-(5-sulfanylpentyl)-4,7,13,16-tetrazatricyclo[16.3.1.07,11]docosa-1(22),18,20-triene-3,6,12,15-tetrone
SMILESCCN1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCCS)C(=O)NCc2cccc(c2)CC1=O
InChIInChI=1S/C25H36N4O4S/c1-2-28-17-23(31)29-12-7-11-21(29)25(33)27-20(10-4-3-5-13-34)24(32)26-16-19-9-6-8-18(14-19)15-22(28)30/h6,8-9,14,20-21,34H,2-5,7,10-13,15-17H2,1H3,(H,26,32)(H,27,33)/t20-,21-/m0/s1
InChIKeyBUFKHZCCUZPVDX-SFTDATJTSA-N
XLogP1.67
TPSA98.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (11S,14S)-4-ethyl-14-(5-sulfanylpentyl)-4,7,13,16-tetrazatricyclo[16.3.1.07,11]docosa-1(22),18,20-triene-3,6,12,15-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(13S,19R,22S)-22-(5-sulfanylpentyl)-4,15,21,24-tetrazapentacyclo[24.3.1.04,13.07,12.015,19]triaconta-1(30),7,9,11,26,28-hexaene-3,14,20,23-tetrone
CID 169246915
(9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 142041974
(6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone
CID 21155793
(6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
CID 15384512
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrakis(3-aminopropyl)-3,21-dibenzyl-9,27-didecyl-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 71454654
(3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 46834767
6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide
CID 59894799
6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium
CID 159946650
(3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 71717885
3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrabutyl-27-(2-carboxyethyl)-3,21-bis(naphthalen-1-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid
CID 100984217
(3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[6-[(2R)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 162895854
3-[(4R,10R,13S,16S,19S,25R)-7,13,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4-octyl-2,6,9,12,15,18,21,24-octaoxo-1,5,8,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-16-yl]propanamide
CID 177396985

Frequently Asked Questions

What is the IUPAC name of (11S,14S)-4-ethyl-14-(5-sulfanylpentyl)-4,7,13,16-tetrazatricyclo[16.3.1.07,11]docosa-1(22),18,20-triene-3,6,12,15-tetrone?
The IUPAC name of (11S,14S)-4-ethyl-14-(5-sulfanylpentyl)-4,7,13,16-tetrazatricyclo[16.3.1.07,11]docosa-1(22),18,20-triene-3,6,12,15-tetrone (CID 169246901) is (11S,14S)-4-ethyl-14-(5-sulfanylpentyl)-4,7,13,16-tetrazatricyclo[16.3.1.07,11]docosa-1(22),18,20-triene-3,6,12,15-tetrone.
What is the SMILES notation for (11S,14S)-4-ethyl-14-(5-sulfanylpentyl)-4,7,13,16-tetrazatricyclo[16.3.1.07,11]docosa-1(22),18,20-triene-3,6,12,15-tetrone?
The canonical SMILES for (11S,14S)-4-ethyl-14-(5-sulfanylpentyl)-4,7,13,16-tetrazatricyclo[16.3.1.07,11]docosa-1(22),18,20-triene-3,6,12,15-tetrone is CCN1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCCS)C(=O)NCc2cccc(c2)CC1=O.
What is the InChIKey of (11S,14S)-4-ethyl-14-(5-sulfanylpentyl)-4,7,13,16-tetrazatricyclo[16.3.1.07,11]docosa-1(22),18,20-triene-3,6,12,15-tetrone?
The InChIKey is BUFKHZCCUZPVDX-SFTDATJTSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-2-28-17-23(31)29-12-7-11-21(29)25(33)27-20(10-4-3-5-13-34)24(32)26-16-19-9-6-8-18(14-19)15-22(28)30/h6,8-9,14,20-21,34H,2-5,7,10-13,15-17H2,1H3,(H,26,32)(H,27,33)/t20-,21-/m0/s1.
What are the key properties of (11S,14S)-4-ethyl-14-(5-sulfanylpentyl)-4,7,13,16-tetrazatricyclo[16.3.1.07,11]docosa-1(22),18,20-triene-3,6,12,15-tetrone?
(11S,14S)-4-ethyl-14-(5-sulfanylpentyl)-4,7,13,16-tetrazatricyclo[16.3.1.07,11]docosa-1(22),18,20-triene-3,6,12,15-tetrone has a molecular weight of 488.65 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14S)-4-ethyl-14-(5-sulfanylpentyl)-4,7,13,16-tetrazatricyclo[16.3.1.07,11]docosa-1(22),18,20-triene-3,6,12,15-tetrone is sourced from PubChem (CID 169246901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).